CID 4962160

78726-74-6

Structural Information

Molecular Formula

C₇H₅Cl₂NO₄S

SMILES

CC1=C(C=C(C=C1Cl)S(=O)(=O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H5Cl2NO4S/c1-4-6(8)2-5(15(9,13)14)3-7(4)10(11)12/h2-3H,1H3

InChIKey

XMJPTCBXPMZLLJ-UHFFFAOYSA-N

Compound name

3-chloro-4-methyl-5-nitrobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 268.93164 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]+	269.938916	148.0
[M+Na]+	291.920858	158.0
[M-H]-	267.924364	152.3
[M+NH4]+	286.965463	165.6
[M+K]+	307.894798	149.5
[M+H-H2O]+	251.928900	149.7
[M+HCOO]-	313.929841	158.5
[M+CH3COO]-	327.945491	184.8
[M+Na-2H]-	289.906306	153.1
[M]+	268.93109142	152.4
[M]-	268.93218858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe