CID 6957

2-carbamoylbenzoic acid

Structural Information

Molecular Formula
C8H7NO3
SMILES
C1=CC=C(C(=C1)C(=O)N)C(=O)O
InChI
InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
InChIKey
CYMRPDYINXWJFU-UHFFFAOYSA-N
Compound name
2-carbamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

6493
Patents

165.04259 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.049866 131.5
[M+Na]+ 188.031808 138.9
[M-H]- 164.035314 133.8
[M+NH4]+ 183.076413 150.7
[M+K]+ 204.005748 137.3
[M+H-H2O]+ 148.039850 126.0
[M+HCOO]- 210.040791 154.4
[M+CH3COO]- 224.056441 177.2
[M+Na-2H]- 186.017256 135.8
[M]+ 165.04204142 129.4
[M]- 165.04313858 129.4
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