CID 4961812

854860-52-9

Structural Information

Molecular Formula
C8H7Cl3O2S
SMILES
CC1=CC(=C(C(=C1Cl)S(=O)(=O)Cl)C)Cl
InChI
InChI=1S/C8H7Cl3O2S/c1-4-3-6(9)5(2)8(7(4)10)14(11,12)13/h3H,1-2H3
InChIKey
QBTUHWBMGWMUGH-UHFFFAOYSA-N
Compound name
2,5-dichloro-3,6-dimethylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

271.92325 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.93053 146.9
[M+Na]+ 294.91247 159.4
[M-H]- 270.91597 150.9
[M+NH4]+ 289.95707 166.0
[M+K]+ 310.88641 153.5
[M+H-H2O]+ 254.92051 145.2
[M+HCOO]- 316.92145 150.8
[M+CH3COO]- 330.93710 193.4
[M+Na-2H]- 292.89792 148.3
[M]+ 271.92270 153.5
[M]- 271.92380 153.5
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

patents stripe