CID 11041293

3-(methylcarbamoyl)benzoic acid

Structural Information

Molecular Formula
C9H9NO3
SMILES
CNC(=O)C1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C9H9NO3/c1-10-8(11)6-3-2-4-7(5-6)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKey
ISDXXBVYCIDTIV-UHFFFAOYSA-N
Compound name
3-(methylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

179.05824 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 135.8
[M+Na]+ 202.04746 142.8
[M-H]- 178.05096 138.5
[M+NH4]+ 197.09206 154.7
[M+K]+ 218.02140 141.3
[M+H-H2O]+ 162.05550 130.0
[M+HCOO]- 224.05644 159.0
[M+CH3COO]- 238.07209 180.2
[M+Na-2H]- 200.03291 140.6
[M]+ 179.05769 135.0
[M]- 179.05879 135.0
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

patents stripe