CID 2778595

39234-83-8

Structural Information

Molecular Formula

C₇H₃ClF₃NO₄S

SMILES

C1=CC(=C(C=C1S(=O)(=O)Cl)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C7H3ClF3NO4S/c8-17(15,16)4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H

InChIKey

LJQUNSRHHHYXEW-UHFFFAOYSA-N

Compound name

4-nitro-3-(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 288.94235 Da
Monoisotopic Mass: 3.2
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]+	289.94963	146.6
[M+Na]+	311.93157	156.4
[M-H]-	287.93507	147.3
[M+NH4]+	306.97617	162.7
[M+K]+	327.90551	148.0
[M+H-H2O]+	271.93961	144.5
[M+HCOO]-	333.94055	157.7
[M+CH3COO]-	347.95620	186.7
[M+Na-2H]-	309.91702	153.2
[M]+	288.94180	145.8
[M]-	288.94290	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe