CID 5709615

2,2,2-trifluoroethyl crotonate

Structural Information

Molecular Formula
C6H7F3O2
SMILES
C/C=C/C(=O)OCC(F)(F)F
InChI
InChI=1S/C6H7F3O2/c1-2-3-5(10)11-4-6(7,8)9/h2-3H,4H2,1H3/b3-2+
InChIKey
ONXSXFVUGJKVRW-NSCUHMNNSA-N
Compound name
2,2,2-trifluoroethyl (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

168.03981 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04709 129.5
[M+Na]+ 191.02903 137.9
[M-H]- 167.03253 126.2
[M+NH4]+ 186.07363 150.2
[M+K]+ 207.00297 137.0
[M+H-H2O]+ 151.03707 123.0
[M+HCOO]- 213.03801 148.6
[M+CH3COO]- 227.05366 176.7
[M+Na-2H]- 189.01448 134.4
[M]+ 168.03926 127.2
[M]- 168.04036 127.2
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