CID 15669

4,4,4-trifluoro-3-(trifluoromethyl)crotonic acid

Structural Information

Molecular Formula
C5H2F6O2
SMILES
C(=C(C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C5H2F6O2/c6-4(7,8)2(1-3(12)13)5(9,10)11/h1H,(H,12,13)
InChIKey
ZSBJCNVMTCMOBW-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

125
Patents

207.9959 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.00318 132.0
[M+Na]+ 230.98512 140.7
[M-H]- 206.98862 123.8
[M+NH4]+ 226.02972 149.9
[M+K]+ 246.95906 138.8
[M+H-H2O]+ 190.99316 123.7
[M+HCOO]- 252.99410 144.1
[M+CH3COO]- 267.00975 181.1
[M+Na-2H]- 228.97057 134.8
[M]+ 207.99535 122.1
[M]- 207.99645 122.1
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