CID 112799

Sulfide, 2-chloroethyl o-nitrophenyl

Structural Information

Molecular Formula

C₈H₈ClNO₂S

SMILES

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

InChI

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

InChIKey

NDGBEMZDTZFYFI-UHFFFAOYSA-N

Compound name

1-(2-chloroethylsulfanyl)-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
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	141.7
[M+Na]+	239.98565	149.4
[M-H]-	215.98915	145.4
[M+NH4]+	235.03025	160.7
[M+K]+	255.95959	141.3
[M+H-H2O]+	199.99369	141.4
[M+HCOO]-	261.99463	157.7
[M+CH3COO]-	276.01028	178.6
[M+Na-2H]-	237.97110	146.6
[M]+	216.99588	144.0
[M]-	216.99698	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe