CID 506063

Benzoic acid, 4-[2-hydroxy-1-(hydroxymethyl)ethyl]-

Structural Information

Molecular Formula
C10H12O4
SMILES
C1=CC(=CC=C1C(CO)CO)C(=O)O
InChI
InChI=1S/C10H12O4/c11-5-9(6-12)7-1-3-8(4-2-7)10(13)14/h1-4,9,11-12H,5-6H2,(H,13,14)
InChIKey
AWBNPEMOBUZKJA-UHFFFAOYSA-N
Compound name
4-(1,3-dihydroxypropan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

196.07356 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 141.5
[M+Na]+ 219.06278 147.6
[M-H]- 195.06628 141.1
[M+NH4]+ 214.10738 158.6
[M+K]+ 235.03672 145.3
[M+H-H2O]+ 179.07082 136.1
[M+HCOO]- 241.07176 160.2
[M+CH3COO]- 255.08741 176.9
[M+Na-2H]- 217.04823 144.4
[M]+ 196.07301 140.2
[M]- 196.07411 140.2
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