CID 5463458

400-28-2

Structural Information

Molecular Formula

C₅H₅F₃O₂

SMILES

C/C(=C\C(=O)O)/C(F)(F)F

InChI

InChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h2H,1H3,(H,9,10)/b3-2+

InChIKey

QRRCTLYMABZQCS-NSCUHMNNSA-N

Compound name

(E)-4,4,4-trifluoro-3-methylbut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 207
Patents: 154.02417 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]+	155.03145	125.0
[M+Na]+	177.01339	133.1
[M-H]-	153.01689	120.5
[M+NH4]+	172.05799	145.3
[M+K]+	192.98733	132.0
[M+H-H2O]+	137.02143	119.0
[M+HCOO]-	199.02237	141.9
[M+CH3COO]-	213.03802	172.5
[M+Na-2H]-	174.99884	128.7
[M]+	154.02362	119.8
[M]-	154.02472	119.8

Literature stripe

literature stripe

Patent stripe

patents stripe