CID 141226

Butenoic acid, 4,4,4-trifluoro-, ethyl ester

Structural Information

Molecular Formula

C₆H₇F₃O₂

SMILES

CCOC(=O)C=CC(F)(F)F

InChI

InChI=1S/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3

InChIKey

ZKRJCMKLCDWROR-UHFFFAOYSA-N

Compound name

ethyl 4,4,4-trifluorobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 919
Patents: 168.03981 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	169.04709	139.9
[M+Na]+	191.02903	146.7
[M+NH4]+	186.07363	144.3
[M+K]+	207.00297	142.6
[M-H]-	167.03253	133.7
[M+Na-2H]-	189.01448	140.6
[M]+	168.03926	138.6
[M]-	168.04036	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe