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]+ 145.00508 121.6
[M+Na]+ 166.98702 138.6
[M-H]- 142.99052 126.4
[M+NH4]+ 162.03162 140.3
[M+K]+ 182.96096 131.3
[M+H-H2O]+ 126.99506 115.7
[M+HCOO]- 188.99600 136.5
[M+CH3COO]- 203.01165 180.4
[M+Na-2H]- 164.97247 129.7
[M]+ 143.99725 121.7
[M]- 143.99835 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.