CID 2781338

139937-37-4

Structural Information

Molecular Formula

C₇H₆BrClO₂S

SMILES

CC1=C(C=CC(=C1)Br)S(=O)(=O)Cl

InChI

InChI=1S/C7H6BrClO2S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4H,1H3

InChIKey

KNBSFUSBZNMAKU-UHFFFAOYSA-N

Compound name

4-bromo-2-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 466
Patents: 267.89603 Da
Monoisotopic Mass: 3.0
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]+	268.903306	134.3
[M+Na]+	290.885248	149.6
[M-H]-	266.888754	142.1
[M+NH4]+	285.929853	156.7
[M+K]+	306.859188	136.4
[M+H-H2O]+	250.893290	136.6
[M+HCOO]-	312.894231	147.2
[M+CH3COO]-	326.909881	188.1
[M+Na-2H]-	288.870696	141.3
[M]+	267.89548142	157.7
[M]-	267.89657858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe