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

21
Patents

162.0317 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.038976 135.8
[M+Na]+ 185.020918 146.1
[M-H]- 161.024424 136.0
[M+NH4]+ 180.065523 153.1
[M+K]+ 200.994858 142.0
[M+H-H2O]+ 145.028960 124.9
[M+HCOO]- 207.029901 151.8
[M+CH3COO]- 221.045551 179.6
[M+Na-2H]- 183.006366 139.9
[M]+ 162.03115142 129.2
[M]- 162.03224858 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