CID 506081

4-acetamido-3-(hydroxymethyl)benzoic acid

Structural Information

Molecular Formula
C10H11NO4
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)CO
InChI
InChI=1S/C10H11NO4/c1-6(13)11-9-3-2-7(10(14)15)4-8(9)5-12/h2-4,12H,5H2,1H3,(H,11,13)(H,14,15)
InChIKey
MMFGAGMYSSLOEL-UHFFFAOYSA-N
Compound name
4-acetamido-3-(hydroxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

209.0688 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 143.3
[M+Na]+ 232.05802 150.2
[M-H]- 208.06152 144.7
[M+NH4]+ 227.10262 160.5
[M+K]+ 248.03196 148.3
[M+H-H2O]+ 192.06606 137.5
[M+HCOO]- 254.06700 164.8
[M+CH3COO]- 268.08265 184.3
[M+Na-2H]- 230.04347 146.4
[M]+ 209.06825 142.8
[M]- 209.06935 142.8
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