CID 56964044

1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid

Structural Information

Molecular Formula
C7H7F3O2
SMILES
C1C=CCC1(C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H7F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-2H,3-4H2,(H,11,12)
InChIKey
TXUTULIFFMGNRX-UHFFFAOYSA-N
Compound name
1-(trifluoromethyl)cyclopent-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.03981 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04709 132.0
[M+Na]+ 203.02903 140.3
[M-H]- 179.03253 130.6
[M+NH4]+ 198.07363 154.8
[M+K]+ 219.00297 138.5
[M+H-H2O]+ 163.03707 126.1
[M+HCOO]- 225.03801 149.9
[M+CH3COO]- 239.05366 174.5
[M+Na-2H]- 201.01448 136.7
[M]+ 180.03926 126.2
[M]- 180.04036 126.2
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.