CID 90219935

1613616-15-1

Structural Information

Molecular Formula

C₇H₆ClNO₂S

SMILES

CC1=CC(=C(C=C1[N+](=O)[O-])S)Cl

InChI

InChI=1S/C7H6ClNO2S/c1-4-2-5(8)7(12)3-6(4)9(10)11/h2-3,12H,1H3

InChIKey

MPFZUMJEDKLKER-UHFFFAOYSA-N

Compound name

2-chloro-4-methyl-5-nitrobenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 202.98077 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]+	203.98805	135.8
[M+Na]+	225.96999	151.0
[M+NH4]+	221.01459	145.7
[M+K]+	241.94393	144.6
[M-H]-	201.97349	140.0
[M+Na-2H]-	223.95544	142.5
[M]+	202.98022	140.0
[M]-	202.98132	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe