CID 2823137

57712-62-6

Structural Information

Molecular Formula
C12H9N3O2
SMILES
C1=CC=C(C=C1)CN2C=C(C(=O)NC2=O)C#N
InChI
InChI=1S/C12H9N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,16,17)
InChIKey
CWPWTXZTZCRWLW-UHFFFAOYSA-N
Compound name
1-benzyl-2,4-dioxopyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

7
Patents

227.06947 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07675 150.2
[M+Na]+ 250.05869 161.8
[M-H]- 226.06219 152.0
[M+NH4]+ 245.10329 163.0
[M+K]+ 266.03263 156.0
[M+H-H2O]+ 210.06673 135.1
[M+HCOO]- 272.06767 167.8
[M+CH3COO]- 286.08332 197.8
[M+Na-2H]- 248.04414 155.6
[M]+ 227.06892 144.6
[M]- 227.07002 144.6
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.