CID 3015948

4-acetamido-3-methylbenzoic acid

Structural Information

Molecular Formula
C10H11NO3
SMILES
CC1=C(C=CC(=C1)C(=O)O)NC(=O)C
InChI
InChI=1S/C10H11NO3/c1-6-5-8(10(13)14)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)
InChIKey
WCQSEJSRAJSUSS-UHFFFAOYSA-N
Compound name
4-acetamido-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

193.0739 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.081176 139.8
[M+Na]+ 216.063118 147.3
[M-H]- 192.066624 142.7
[M+NH4]+ 211.107723 158.5
[M+K]+ 232.037058 145.7
[M+H-H2O]+ 176.071160 134.1
[M+HCOO]- 238.072101 162.6
[M+CH3COO]- 252.087751 184.5
[M+Na-2H]- 214.048566 143.4
[M]+ 193.07335142 139.8
[M]- 193.07444858 139.8
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