CID 853762

2-(2-cyanoacetamido)benzoic acid

Structural Information

Molecular Formula
C10H8N2O3
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)CC#N
InChI
InChI=1S/C10H8N2O3/c11-6-5-9(13)12-8-4-2-1-3-7(8)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKey
LNMDMNGHWPNZBO-UHFFFAOYSA-N
Compound name
2-[(2-cyanoacetyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

12
Patents

204.0535 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.060776 147.3
[M+Na]+ 227.042718 155.7
[M-H]- 203.046224 149.3
[M+NH4]+ 222.087323 163.1
[M+K]+ 243.016658 153.2
[M+H-H2O]+ 187.050760 134.6
[M+HCOO]- 249.051701 166.3
[M+CH3COO]- 263.067351 196.5
[M+Na-2H]- 225.028166 150.7
[M]+ 204.05295142 141.5
[M]- 204.05404858 141.5
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