CID 1547956

1550-27-2

Structural Information

Molecular Formula

C₇H₃ClF₃NO₄S

SMILES

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

InChI

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

InChIKey

BDIMBZRJVHLTPD-UHFFFAOYSA-N

Compound name

1-chloro-2-nitro-4-(trifluoromethylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 44
Patents: 288.94235 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]+	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