CID 587694

2-(trifluoromethyl)acrylic acid

Structural Information

Molecular Formula

C₄H₃F₃O₂

SMILES

C=C(C(=O)O)C(F)(F)F

InChI

InChI=1S/C4H3F3O2/c1-2(3(8)9)4(5,6)7/h1H2,(H,8,9)

InChIKey

VLSRKCIBHNJFHA-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 32
References: 4950
Patents: 140.00851 Da
Monoisotopic Mass: 1.3
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	120.1
[M+Na]+	162.997728	128.4
[M-H]-	139.001234	115.6
[M+NH4]+	158.042333	140.8
[M+K]+	178.971668	127.6
[M+H-H2O]+	123.005770	114.2
[M+HCOO]-	185.006711	137.2
[M+CH3COO]-	199.022361	170.1
[M+Na-2H]-	160.983176	124.3
[M]+	140.00796142	114.5
[M]-	140.00905858	114.5

Literature stripe

literature stripe

Patent stripe

patents stripe