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

literature stripe

Patent stripe

patents stripe