CID 12772378

3-(1-chlorocyclopropyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C6H5ClO2
SMILES
C1CC1(C#CC(=O)O)Cl
InChI
InChI=1S/C6H5ClO2/c7-6(3-4-6)2-1-5(8)9/h3-4H2,(H,8,9)
InChIKey
FIJXXOCJESTMLI-UHFFFAOYSA-N
Compound name
3-(1-chlorocyclopropyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.9978 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.005076 121.6
[M+Na]+ 166.987018 138.6
[M-H]- 142.990524 126.4
[M+NH4]+ 162.031623 140.3
[M+K]+ 182.960958 131.3
[M+H-H2O]+ 126.995060 115.7
[M+HCOO]- 188.996001 136.5
[M+CH3COO]- 203.011651 180.4
[M+Na-2H]- 164.972466 129.7
[M]+ 143.99725142 121.7
[M]- 143.99834858 121.7
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

No patent data available for this compound.