CID 2801046

349-83-7

Structural Information

Molecular Formula

C₉H₇F₃O₂S

SMILES

C1=CC(=CC(=C1)SCC(=O)O)C(F)(F)F

InChI

InChI=1S/C9H7F3O2S/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)

InChIKey

YBUZSRSMQIEFBR-UHFFFAOYSA-N

Compound name

2-[3-(trifluoromethyl)phenyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 236.01189 Da
Monoisotopic Mass: 2.9
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]+	237.01917	143.7
[M+Na]+	259.00111	152.0
[M-H]-	235.00461	142.3
[M+NH4]+	254.04571	161.2
[M+K]+	274.97505	148.2
[M+H-H2O]+	219.00915	135.7
[M+HCOO]-	281.01009	156.3
[M+CH3COO]-	295.02574	185.5
[M+Na-2H]-	256.98656	145.3
[M]+	236.01134	141.7
[M]-	236.01244	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe