CID 48847

3-acetamidobenzoic acid

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC(=O)NC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKey
RGDPZMQZWZMONQ-UHFFFAOYSA-N
Compound name
3-acetamidobenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

713
Patents

179.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.8
[M+Na]+ 202.047458 142.8
[M-H]- 178.050964 138.5
[M+NH4]+ 197.092063 154.7
[M+K]+ 218.021398 141.3
[M+H-H2O]+ 162.055500 130.0
[M+HCOO]- 224.056441 159.0
[M+CH3COO]- 238.072091 180.2
[M+Na-2H]- 200.032906 140.6
[M]+ 179.05769142 135.0
[M]- 179.05878858 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

literature stripe

Patent stripe

patents stripe