CID 609765

2,4-bis-(methylsulfonyl)-1-chlorobenzene

Structural Information

Molecular Formula
C8H9ClO4S2
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)C
InChI
InChI=1S/C8H9ClO4S2/c1-14(10,11)6-3-4-7(9)8(5-6)15(2,12)13/h3-5H,1-2H3
InChIKey
UKDQQMUWOMVLCG-UHFFFAOYSA-N
Compound name
1-chloro-2,4-bis(methylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

267.96307 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.970346 150.9
[M+Na]+ 290.952288 161.7
[M-H]- 266.955794 155.6
[M+NH4]+ 285.996893 169.0
[M+K]+ 306.926228 156.4
[M+H-H2O]+ 250.960330 147.0
[M+HCOO]- 312.961271 158.8
[M+CH3COO]- 326.976921 188.6
[M+Na-2H]- 288.937736 154.4
[M]+ 267.96252142 157.5
[M]- 267.96361858 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe