CID 2775780

837-95-6

Structural Information

Molecular Formula

C₇H₃ClF₃NO₄S

SMILES

C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])S(=O)(=O)Cl

InChI

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

InChIKey

KXEMVGQZZLRLBE-UHFFFAOYSA-N

Compound name

2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 170
Patents: 288.94235 Da
Monoisotopic Mass: 3.3
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	146.3
[M+Na]+	311.93157	155.5
[M+NH4]+	306.97617	151.0
[M+K]+	327.90551	153.1
[M-H]-	287.93507	142.9
[M+Na-2H]-	309.91702	149.8
[M]+	288.94180	146.9
[M]-	288.94290	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe