CID 135483993

126869-04-3

Structural Information

Molecular Formula
C22H30N4O2
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

compound 2d structure
2
Annotation Hits

4
References

11
Patents

382.23688 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.244156 196.7
[M+Na]+ 405.226098 200.8
[M-H]- 381.229604 199.7
[M+NH4]+ 400.270703 202.9
[M+K]+ 421.200038 193.3
[M+H-H2O]+ 365.234140 184.5
[M+HCOO]- 427.235081 211.4
[M+CH3COO]- 441.250731 220.3
[M+Na-2H]- 403.211546 197.3
[M]+ 382.23633142 193.3
[M]- 382.23742858 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe