CID 79666

5535-73-9

Structural Information

Molecular Formula

C₈H₈ClNO₂S

SMILES

C1=CC(=CC=C1[N+](=O)[O-])SCCCl

InChI

InChI=1S/C8H8ClNO2S/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2

InChIKey

XSHHJXAFSBWTJU-UHFFFAOYSA-N

Compound name

1-(2-chloroethylsulfanyl)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 216.99643 Da
Monoisotopic Mass: 2.9
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]+	218.00371	139.7
[M+Na]+	239.98565	153.9
[M+NH4]+	235.03025	149.4
[M+K]+	255.95959	147.0
[M-H]-	215.98915	143.8
[M+Na-2H]-	237.97110	146.6
[M]+	216.99588	143.6
[M]-	216.99698	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe