CID 32579

3-(2-chlorophenyl)prop-2-ynoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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

literature stripe

Patent stripe

patents stripe