CID 50876027

14207-30-8

Structural Information

Molecular Formula

C₈H₈BrClO₂S

SMILES

CC1=CC(=C(C=C1Br)C)S(=O)(=O)Cl

InChI

InChI=1S/C8H8BrClO2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3

InChIKey

NTZAPNSSTHUFND-UHFFFAOYSA-N

Compound name

4-bromo-2,5-dimethylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 281.91168 Da
Monoisotopic Mass: 3.4
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]+	282.91896	137.9
[M+Na]+	304.90090	153.5
[M-H]-	280.90440	145.8
[M+NH4]+	299.94550	160.0
[M+K]+	320.87484	140.1
[M+H-H2O]+	264.90894	140.1
[M+HCOO]-	326.90988	150.4
[M+CH3COO]-	340.92553	192.0
[M+Na-2H]-	302.88635	143.8
[M]+	281.91113	161.9
[M]-	281.91223	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe