CID 67227118

1228781-84-7

Structural Information

Molecular Formula

C₇H₄ClF₃O₂S

SMILES

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

InChI

InChI=1S/C7H4ClF3O2S/c8-7(10,11)14(12,13)6-4-2-1-3-5(6)9/h1-4H

InChIKey

VPNVIICBRVNXKW-UHFFFAOYSA-N

Compound name

1-[chloro(difluoro)methyl]sulfonyl-2-fluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 243.95726 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]+	244.96454	139.0
[M+Na]+	266.94648	150.1
[M-H]-	242.94998	139.7
[M+NH4]+	261.99108	157.9
[M+K]+	282.92042	145.2
[M+H-H2O]+	226.95452	132.5
[M+HCOO]-	288.95546	149.0
[M+CH3COO]-	302.97111	185.5
[M+Na-2H]-	264.93193	143.7
[M]+	243.95671	139.6
[M]-	243.95781	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe