CID 10725670

3-(4-hydroxyphenyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C9H6O3
SMILES
C1=CC(=CC=C1C#CC(=O)O)O
InChI
InChI=1S/C9H6O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,(H,11,12)
InChIKey
MRULQDAIEXRSFI-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

162.0317 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03898 135.8
[M+Na]+ 185.02092 146.1
[M-H]- 161.02442 136.0
[M+NH4]+ 180.06552 153.1
[M+K]+ 200.99486 142.0
[M+H-H2O]+ 145.02896 124.9
[M+HCOO]- 207.02990 151.8
[M+CH3COO]- 221.04555 179.6
[M+Na-2H]- 183.00637 139.9
[M]+ 162.03115 129.2
[M]- 162.03225 129.2
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

patents stripe