CID 16770135

56682-04-3

Structural Information

Molecular Formula

C₇H₆ClNO₄S

SMILES

CC1=C(C=CC=C1S(=O)(=O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H6ClNO4S/c1-5-6(9(10)11)3-2-4-7(5)14(8,12)13/h2-4H,1H3

InChIKey

SQIRQSKPXILWAM-UHFFFAOYSA-N

Compound name

2-methyl-3-nitrobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 234.97061 Da
Monoisotopic Mass: 2.1
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]+	235.977886	142.2
[M+Na]+	257.959828	151.7
[M-H]-	233.963334	146.9
[M+NH4]+	253.004433	160.6
[M+K]+	273.933768	144.0
[M+H-H2O]+	217.967870	142.7
[M+HCOO]-	279.968811	157.8
[M+CH3COO]-	293.984461	178.9
[M+Na-2H]-	255.945276	148.7
[M]+	234.97006142	145.4
[M]-	234.97115858	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe