CID 5702867

Ethyl 2-methyl-4,4,4-trifluorocrotonate

Structural Information

Molecular Formula
C7H9F3O2
SMILES
CCOC(=O)/C(=C/C(F)(F)F)/C
InChI
InChI=1S/C7H9F3O2/c1-3-12-6(11)5(2)4-7(8,9)10/h4H,3H2,1-2H3/b5-4+
InChIKey
PQNRXTIKMSOZQI-SNAWJCMRSA-N
Compound name
ethyl (E)-4,4,4-trifluoro-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

182.05547 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.062746 134.0
[M+Na]+ 205.044688 141.7
[M-H]- 181.048194 130.5
[M+NH4]+ 200.089293 154.0
[M+K]+ 221.018628 141.1
[M+H-H2O]+ 165.052730 127.4
[M+HCOO]- 227.053671 151.7
[M+CH3COO]- 241.069321 180.5
[M+Na-2H]- 203.030136 137.1
[M]+ 182.05492142 131.4
[M]- 182.05601858 131.4
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