CID 137944778

3-[1-(trifluoromethyl)cyclopropyl]prop-2-ynoic acid

Structural Information

Molecular Formula
C7H5F3O2
SMILES
C1CC1(C#CC(=O)O)C(F)(F)F
InChI
InChI=1S/C7H5F3O2/c8-7(9,10)6(3-4-6)2-1-5(11)12/h3-4H2,(H,11,12)
InChIKey
XFPTYKJUCJFWEE-UHFFFAOYSA-N
Compound name
3-[1-(trifluoromethyl)cyclopropyl]prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.02417 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.031446 125.4
[M+Na]+ 201.013388 141.2
[M-H]- 177.016894 126.5
[M+NH4]+ 196.057993 141.8
[M+K]+ 216.987328 135.3
[M+H-H2O]+ 161.021430 116.3
[M+HCOO]- 223.022371 139.8
[M+CH3COO]- 237.038021 186.3
[M+Na-2H]- 198.998836 132.4
[M]+ 178.02362142 120.5
[M]- 178.02471858 120.5
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.