CID 114147

3-benzyl-6-imino-2-oxo-1,2,3,6-tetrahydro-5-pyrimidinecarbonitrile

Structural Information

Molecular Formula
C12H10N4O
SMILES
C1=CC=C(C(=C1)CN2C=CC(=NC2=O)N)C#N
InChI
InChI=1S/C12H10N4O/c13-7-9-3-1-2-4-10(9)8-16-6-5-11(14)15-12(16)17/h1-6H,8H2,(H2,14,15,17)
InChIKey
DMTMAAJIOCWLSH-UHFFFAOYSA-N
Compound name
2-[(4-amino-2-oxopyrimidin-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08546 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09274 151.6
[M+Na]+ 249.07468 162.5
[M-H]- 225.07818 154.1
[M+NH4]+ 244.11928 164.6
[M+K]+ 265.04862 157.3
[M+H-H2O]+ 209.08272 136.1
[M+HCOO]- 271.08366 170.6
[M+CH3COO]- 285.09931 202.7
[M+Na-2H]- 247.06013 156.9
[M]+ 226.08491 145.5
[M]- 226.08601 145.5
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

No patent data available for this compound.