PubChemLite - Ign-2098 (C22H30N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(NC1=O)NC/C=C\COC2=CC=CC(=C2)CN3CCCCC3)C

InChI

InChI=1S/C22H30N4O2/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27)/b7-4-

InChIKey

INJSHTCBZFXDQA-DAXSKMNVSA-N

Compound name

4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-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]+	383.24416	196.7
[M+Na]+	405.22610	200.8
[M-H]-	381.22960	199.7
[M+NH4]+	400.27070	202.9
[M+K]+	421.20004	193.3
[M+H-H2O]+	365.23414	184.5
[M+HCOO]-	427.23508	211.4
[M+CH3COO]-	441.25073	220.3
[M+Na-2H]-	403.21155	197.3
[M]+	382.23633	193.3
[M]-	382.23743	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.24416

196.7

[M+Na]+

405.22610

200.8

[M-H]-

381.22960

199.7

[M+NH4]+

400.27070

202.9

[M+K]+

421.20004

193.3

[M+H-H2O]+

365.23414

184.5

[M+HCOO]-

427.23508

211.4

[M+CH3COO]-

441.25073

220.3

[M+Na-2H]-

403.21155

197.3

[M]+

382.23633

193.3

[M]-

382.23743

193.3

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

Ign-2098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe