CID 130892951

1853133-39-7

Structural Information

Molecular Formula

C₇H₃F₅O₂S

SMILES

C1=CSC(=C1C(C(=O)O)(F)F)C(F)(F)F

InChI

InChI=1S/C7H3F5O2S/c8-6(9,5(13)14)3-1-2-15-4(3)7(10,11)12/h1-2H,(H,13,14)

InChIKey

PESSOLNDGRJPQF-UHFFFAOYSA-N

Compound name

2,2-difluoro-2-[2-(trifluoromethyl)thiophen-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 245.97739 Da
Monoisotopic Mass: 2.7
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]+	246.98467	141.6
[M+Na]+	268.96661	151.1
[M-H]-	244.97011	138.1
[M+NH4]+	264.01121	160.4
[M+K]+	284.94055	147.9
[M+H-H2O]+	228.97465	133.3
[M+HCOO]-	290.97559	152.0
[M+CH3COO]-	304.99124	185.8
[M+Na-2H]-	266.95206	142.1
[M]+	245.97684	136.7
[M]-	245.97794	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe