CID 135434874

Chembl160272

Structural Information

Molecular Formula
C19H22N4O
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NC3CCCCCC3)C#N
InChI
InChI=1S/C19H22N4O/c1-13-8-10-14(11-9-13)17-16(12-20)18(24)23-19(22-17)21-15-6-4-2-3-5-7-15/h8-11,15H,2-7H2,1H3,(H2,21,22,23,24)
InChIKey
AFMHUFSAEGEBDJ-UHFFFAOYSA-N
Compound name
2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.17935 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18663 180.3
[M+Na]+ 345.16857 186.5
[M-H]- 321.17207 184.3
[M+NH4]+ 340.21317 188.4
[M+K]+ 361.14251 183.6
[M+H-H2O]+ 305.17661 163.9
[M+HCOO]- 367.17755 193.2
[M+CH3COO]- 381.19320 186.9
[M+Na-2H]- 343.15402 181.0
[M]+ 322.17880 167.7
[M]- 322.17990 167.7
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.