CID 135434905

Chembl161655

Structural Information

Molecular Formula
C19H22N4O2
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NC3CCCCCC3)C#N
InChI
InChI=1S/C19H22N4O2/c1-25-15-10-8-13(9-11-15)17-16(12-20)18(24)23-19(22-17)21-14-6-4-2-3-5-7-14/h8-11,14H,2-7H2,1H3,(H2,21,22,23,24)
InChIKey
BHOOSKPPKPVMOP-UHFFFAOYSA-N
Compound name
2-(cycloheptylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.1743 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18158 182.3
[M+Na]+ 361.16352 188.3
[M-H]- 337.16702 186.3
[M+NH4]+ 356.20812 189.7
[M+K]+ 377.13746 186.2
[M+H-H2O]+ 321.17156 165.7
[M+HCOO]- 383.17250 195.4
[M+CH3COO]- 397.18815 188.8
[M+Na-2H]- 359.14897 183.1
[M]+ 338.17375 170.9
[M]- 338.17485 170.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.