CID 132933482

1333375-53-3

Structural Information

Molecular Formula

C₇H₇F₂NOS

SMILES

C1=CC=C(C=C1)S(=N)(=O)C(F)F

InChI

InChI=1S/C7H7F2NOS/c8-7(9)12(10,11)6-4-2-1-3-5-6/h1-5,7,10H

InChIKey

OVTMRPQANBHQPY-UHFFFAOYSA-N

Compound name

difluoromethyl-imino-oxo-phenyl-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 191.02164 Da
Monoisotopic Mass: 3.4
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]+	192.028916	132.9
[M+Na]+	214.010858	141.0
[M-H]-	190.014364	134.2
[M+NH4]+	209.055463	152.4
[M+K]+	229.984798	137.7
[M+H-H2O]+	174.018900	125.6
[M+HCOO]-	236.019841	149.6
[M+CH3COO]-	250.035491	180.9
[M+Na-2H]-	211.996306	137.4
[M]+	191.02109142	130.0
[M]-	191.02218858	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe