CID 389108

Nsc684793

Structural Information

Molecular Formula
C13H7N5O3
SMILES
C1=CC=C(C(=C1)C(=O)NC2=C(NC(=N2)C#N)C#N)C(=O)O
InChI
InChI=1S/C13H7N5O3/c14-5-9-11(17-10(6-15)16-9)18-12(19)7-3-1-2-4-8(7)13(20)21/h1-4H,(H,16,17)(H,18,19)(H,20,21)
InChIKey
IAEVEMUKZQHNBD-UHFFFAOYSA-N
Compound name
2-[(2,5-dicyano-1H-imidazol-4-yl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.0549 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.06218 174.6
[M+Na]+ 304.04412 182.9
[M-H]- 280.04762 174.9
[M+NH4]+ 299.08872 182.1
[M+K]+ 320.01806 178.7
[M+H-H2O]+ 264.05216 156.7
[M+HCOO]- 326.05310 183.7
[M+CH3COO]- 340.06875 223.8
[M+Na-2H]- 302.02957 172.8
[M]+ 281.05435 164.4
[M]- 281.05545 164.4
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.