CID 131469708

1807266-67-6

Structural Information

Molecular Formula

C₇H₅BrClNO₄S

SMILES

CC1=CC(=C(C=C1Br)S(=O)(=O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H5BrClNO4S/c1-4-2-6(10(11)12)7(3-5(4)8)15(9,13)14/h2-3H,1H3

InChIKey

RJBRXVRBLYAIQP-UHFFFAOYSA-N

Compound name

5-bromo-4-methyl-2-nitrobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 312.88113 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]+	313.888406	144.5
[M+Na]+	335.870348	158.2
[M-H]-	311.873854	152.0
[M+NH4]+	330.914953	163.9
[M+K]+	351.844288	141.4
[M+H-H2O]+	295.878390	150.1
[M+HCOO]-	357.879331	158.1
[M+CH3COO]-	371.894981	190.1
[M+Na-2H]-	333.855796	152.3
[M]+	312.88058142	166.9
[M]-	312.88167858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.