PubChemLite - 3-[4-amino-5-(3,4,5-trimethoxy-benzyl)-pyrimidin-2-yl]-6-bromo-2-methyl-3h-quinazolin-4-one (C23H22BrN5O4)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C23H22BrN5O4/c1-12-27-17-6-5-15(24)10-16(17)22(30)29(12)23-26-11-14(21(25)28-23)7-13-8-18(31-2)20(33-4)19(9-13)32-3/h5-6,8-11H,7H2,1-4H3,(H2,25,26,28)

InChIKey

MHICOQHPQMBQRJ-UHFFFAOYSA-N

Compound name

3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one

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]+	512.09278	214.3
[M+Na]+	534.07472	226.9
[M-H]-	510.07822	222.6
[M+NH4]+	529.11932	220.2
[M+K]+	550.04866	214.0
[M+H-H2O]+	494.08276	208.0
[M+HCOO]-	556.08370	229.1
[M+CH3COO]-	570.09935	223.9
[M+Na-2H]-	532.06017	216.9
[M]+	511.08495	238.4
[M]-	511.08605	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.09278

214.3

[M+Na]+

534.07472

226.9

[M-H]-

510.07822

222.6

[M+NH4]+

529.11932

220.2

[M+K]+

550.04866

214.0

[M+H-H2O]+

494.08276

208.0

[M+HCOO]-

556.08370

229.1

[M+CH3COO]-

570.09935

223.9

[M+Na-2H]-

532.06017

216.9

[M]+

511.08495

238.4

[M]-

511.08605

238.4

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

3-[4-amino-5-(3,4,5-trimethoxy-benzyl)-pyrimidin-2-yl]-6-bromo-2-methyl-3h-quinazolin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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