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

10
Patents

227.06947 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.076746 150.2
[M+Na]+ 250.058688 161.8
[M-H]- 226.062194 152.0
[M+NH4]+ 245.103293 163.0
[M+K]+ 266.032628 156.0
[M+H-H2O]+ 210.066730 135.1
[M+HCOO]- 272.067671 167.8
[M+CH3COO]- 286.083321 197.8
[M+Na-2H]- 248.044136 155.6
[M]+ 227.06892142 144.6
[M]- 227.07001858 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