CID 18607

3-(4-chlorophenyl)propiolic acid

Structural Information

Molecular Formula
C9H5ClO2
SMILES
C1=CC(=CC=C1C#CC(=O)O)Cl
InChI
InChI=1S/C9H5ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)
InChIKey
HXUUKDJAFBRYMD-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

254
Patents

179.9978 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.005076 136.3
[M+Na]+ 202.987018 148.1
[M-H]- 178.990524 137.8
[M+NH4]+ 198.031623 154.6
[M+K]+ 218.960958 142.2
[M+H-H2O]+ 162.995060 126.3
[M+HCOO]- 224.996001 149.5
[M+CH3COO]- 239.011651 183.5
[M+Na-2H]- 200.972466 140.8
[M]+ 179.99725142 132.0
[M]- 179.99834858 132.0
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