CID 5709614

4,4,4-trifluorocrotonic acid

Structural Information

Molecular Formula

C₄H₃F₃O₂

SMILES

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

InChI

InChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)/b2-1+

InChIKey

QZBAYURFHCTXOJ-OWOJBTEDSA-N

Compound name

(E)-4,4,4-trifluorobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 728
Patents: 140.00851 Da
Monoisotopic Mass: 1.1
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]+	141.015786	120.6
[M+Na]+	162.997728	129.3
[M-H]-	139.001234	116.1
[M+NH4]+	158.042333	141.5
[M+K]+	178.971668	128.0
[M+H-H2O]+	123.005770	114.6
[M+HCOO]-	185.006711	138.8
[M+CH3COO]-	199.022361	168.6
[M+Na-2H]-	160.983176	126.0
[M]+	140.00796142	115.6
[M]-	140.00905858	115.6

Literature stripe

literature stripe

Patent stripe

patents stripe