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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.