CID 5201737

4-(3-hydroxyprop-1-ynyl)benzoic acid

Structural Information

Molecular Formula
C10H8O3
SMILES
C1=CC(=CC=C1C#CCO)C(=O)O
InChI
InChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2,(H,12,13)
InChIKey
LEPOYFHYEJNVIJ-UHFFFAOYSA-N
Compound name
4-(3-hydroxyprop-1-ynyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

176.04735 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05463 139.8
[M+Na]+ 199.03657 149.7
[M-H]- 175.04007 139.8
[M+NH4]+ 194.08117 156.6
[M+K]+ 215.01051 145.4
[M+H-H2O]+ 159.04461 128.7
[M+HCOO]- 221.04555 155.5
[M+CH3COO]- 235.06120 182.3
[M+Na-2H]- 197.02202 143.5
[M]+ 176.04680 133.6
[M]- 176.04790 133.6
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

patents stripe