PubChemLite - ((2-bromo-4-methylphenyl){6-[(4-{[(2s)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile (C24H27BrN6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N(CC#N)C2=NC=NC(=C2)NC3=CC=C(C=C3)OC[C@H](CN(C)C)O)Br

InChI

InChI=1S/C24H27BrN6O2/c1-17-4-9-22(21(25)12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m0/s1

InChIKey

UUISESFNPSRBFN-IBGZPJMESA-N

Compound name

2-(2-bromo-N-[6-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]-4-methylanilino)acetonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	511.14516	210.3
[M+Na]+	533.12710	217.3
[M-H]-	509.13060	215.6
[M+NH4]+	528.17170	215.5
[M+K]+	549.10104	204.9
[M+H-H2O]+	493.13514	196.7
[M+HCOO]-	555.13608	226.8
[M+CH3COO]-	569.15173	253.2
[M+Na-2H]-	531.11255	211.3
[M]+	510.13733	223.1
[M]-	510.13843	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.14516

210.3

[M+Na]+

533.12710

217.3

[M-H]-

509.13060

215.6

[M+NH4]+

528.17170

215.5

[M+K]+

549.10104

204.9

[M+H-H2O]+

493.13514

196.7

[M+HCOO]-

555.13608

226.8

[M+CH3COO]-

569.15173

253.2

[M+Na-2H]-

531.11255

211.3

[M]+

510.13733

223.1

[M]-

510.13843

223.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

((2-bromo-4-methylphenyl){6-[(4-{[(2s)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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