CID 506061

4-(1-hydroxyethyl)benzoic acid

Structural Information

Molecular Formula
C9H10O3
SMILES
CC(C1=CC=C(C=C1)C(=O)O)O
InChI
InChI=1S/C9H10O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3,(H,11,12)
InChIKey
UBXQIJLWYJGCCO-UHFFFAOYSA-N
Compound name
4-(1-hydroxyethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

226
Patents

166.06299 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.07027 133.2
[M+Na]+ 189.05221 140.3
[M-H]- 165.05571 134.5
[M+NH4]+ 184.09681 152.3
[M+K]+ 205.02615 138.6
[M+H-H2O]+ 149.06025 128.1
[M+HCOO]- 211.06119 153.6
[M+CH3COO]- 225.07684 174.2
[M+Na-2H]- 187.03766 137.2
[M]+ 166.06244 132.0
[M]- 166.06354 132.0
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