PubChemLite - 2411195-73-6 (C21H25N9)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=NN2)NC3=NC(=NC(=C3)NCCCN)NC4=CC=C(C=C4)CC#N

InChI

InChI=1S/C21H25N9/c22-9-1-11-24-18-13-19(26-20-12-17(29-30-20)15-4-5-15)28-21(27-18)25-16-6-2-14(3-7-16)8-10-23/h2-3,6-7,12-13,15H,1,4-5,8-9,11,22H2,(H4,24,25,26,27,28,29,30)

InChIKey

WYZLJOGNZRYJAP-UHFFFAOYSA-N

Compound name

2-[4-[[4-(3-aminopropylamino)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]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]+	404.23058	187.3
[M+Na]+	426.21252	198.5
[M-H]-	402.21602	191.9
[M+NH4]+	421.25712	188.8
[M+K]+	442.18646	186.3
[M+H-H2O]+	386.22056	172.4
[M+HCOO]-	448.22150	206.3
[M+CH3COO]-	462.23715	193.9
[M+Na-2H]-	424.19797	191.5
[M]+	403.22275	182.5
[M]-	403.22385	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.23058

187.3

[M+Na]+

426.21252

198.5

[M-H]-

402.21602

191.9

[M+NH4]+

421.25712

188.8

[M+K]+

442.18646

186.3

[M+H-H2O]+

386.22056

172.4

[M+HCOO]-

448.22150

206.3

[M+CH3COO]-

462.23715

193.9

[M+Na-2H]-

424.19797

191.5

[M]+

403.22275

182.5

[M]-

403.22385

182.5

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

2411195-73-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe