CID 3041922

4-(3-hydroxypropyl)benzoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
C1=CC(=CC=C1CCCO)C(=O)O
InChI
InChI=1S/C10H12O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,1-2,7H2,(H,12,13)
InChIKey
SQVHRJXGOIGDTD-UHFFFAOYSA-N
Compound name
4-(3-hydroxypropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

180.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.8
[M+Na]+ 203.06786 144.7
[M-H]- 179.07136 138.8
[M+NH4]+ 198.11246 156.4
[M+K]+ 219.04180 142.2
[M+H-H2O]+ 163.07590 132.4
[M+HCOO]- 225.07684 158.9
[M+CH3COO]- 239.09249 176.3
[M+Na-2H]- 201.05331 142.5
[M]+ 180.07809 137.6
[M]- 180.07919 137.6
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