CID 11920

2-(hydroxymethyl)benzoic acid

Structural Information

Molecular Formula
C8H8O3
SMILES
C1=CC=C(C(=C1)CO)C(=O)O
InChI
InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey
MGMNPSAERQZUIM-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

2291
Patents

152.04735 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.054626 128.4
[M+Na]+ 175.036568 136.3
[M-H]- 151.040074 129.8
[M+NH4]+ 170.081173 148.2
[M+K]+ 191.010508 134.3
[M+H-H2O]+ 135.044610 123.5
[M+HCOO]- 197.045551 150.2
[M+CH3COO]- 211.061201 170.2
[M+Na-2H]- 173.022016 134.3
[M]+ 152.04680142 127.6
[M]- 152.04789858 127.6
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