CID 70981

1-chloro-4-(methylthio)-2-nitrobenzene

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: 30
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	136.3
[M+Na]+	225.96999	145.3
[M-H]-	201.97349	140.6
[M+NH4]+	221.01459	156.2
[M+K]+	241.94393	137.5
[M+H-H2O]+	185.97803	136.6
[M+HCOO]-	247.97897	152.6
[M+CH3COO]-	261.99462	176.7
[M+Na-2H]-	223.95544	141.1
[M]+	202.98022	138.6
[M]-	202.98132	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe