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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.