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

15
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 133.0
[M+Na]+ 185.02092 144.4
[M+NH4]+ 180.06552 136.8
[M+K]+ 200.99486 136.6
[M-H]- 161.02442 125.4
[M+Na-2H]- 183.00637 135.6
[M]+ 162.03115 131.4
[M]- 162.03225 131.4
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