CID 23879

3-(3-chlorophenyl)propiolic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

59
Patents

179.9978 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.00508 132.5
[M+Na]+ 202.98702 145.7
[M+NH4]+ 198.03162 137.5
[M+K]+ 218.96096 136.5
[M-H]- 178.99052 126.0
[M+Na-2H]- 200.97247 136.4
[M]+ 179.99725 132.0
[M]- 179.99835 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

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Patent stripe

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