CID 70981

1199-36-6

Structural Information

Molecular Formula

C₇H₆ClNO₂S

SMILES

CSC1=CC(=C(C=C1)Cl)[N+](=O)[O-]

InChI

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

InChIKey

UFLRXTNPCRROEB-UHFFFAOYSA-N

Compound name

1-chloro-4-methylsulfanyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 202.98077 Da
Monoisotopic Mass: 2.8
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	135.5
[M+Na]+	225.96999	150.3
[M+NH4]+	221.01459	145.3
[M+K]+	241.94393	143.7
[M-H]-	201.97349	139.6
[M+Na-2H]-	223.95544	142.4
[M]+	202.98022	139.5
[M]-	202.98132	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe