CID 6422

Trifluoroacetic acid

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

InChIKey

DTQVDTLACAAQTR-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroacetic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4692
References: 133294
Patents: 113.99287 Da
Monoisotopic Mass: 0.9
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]+	115.00015	112.5
[M+Na]+	136.98209	121.6
[M-H]-	112.98559	108.3
[M+NH4]+	132.02669	134.4
[M+K]+	152.95603	121.4
[M+H-H2O]+	96.990130	106.8
[M+HCOO]-	158.99107	131.1
[M+CH3COO]-	173.00672	164.2
[M+Na-2H]-	134.96754	118.9
[M]+	113.99232	107.5
[M]-	113.99342	107.5

Literature stripe

literature stripe

Patent stripe

patents stripe