CID 5371282

Methyl 4,4,4-trifluorocrotonate

Structural Information

Molecular Formula

C₅H₅F₃O₂

SMILES

COC(=O)/C=C/C(F)(F)F

InChI

InChI=1S/C5H5F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3/b3-2+

InChIKey

DMMZYYLXAGRBDO-NSCUHMNNSA-N

Compound name

methyl (E)-4,4,4-trifluorobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 153
Patents: 154.02417 Da
Monoisotopic Mass: 1.5
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]+	155.03145	124.7
[M+Na]+	177.01339	133.5
[M-H]-	153.01689	121.5
[M+NH4]+	172.05799	145.9
[M+K]+	192.98733	132.9
[M+H-H2O]+	137.02143	118.4
[M+HCOO]-	199.02237	144.1
[M+CH3COO]-	213.03802	173.7
[M+Na-2H]-	174.99884	130.1
[M]+	154.02362	122.0
[M]-	154.02472	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe