CID 50987615

3-bromo-4,5-dimethylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H8BrClO2S
SMILES
CC1=CC(=CC(=C1C)Br)S(=O)(=O)Cl
InChI
InChI=1S/C8H8BrClO2S/c1-5-3-7(13(10,11)12)4-8(9)6(5)2/h3-4H,1-2H3
InChIKey
SDLLLBZYQYJHMD-UHFFFAOYSA-N
Compound name
3-bromo-4,5-dimethylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.91168 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.