CID 2761107

849924-87-4

Structural Information

Molecular Formula
C9H11ClO4S2
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)CCl)S(=O)(=O)C
InChI
InChI=1S/C9H11ClO4S2/c1-15(11,12)8-3-7(6-10)4-9(5-8)16(2,13)14/h3-5H,6H2,1-2H3
InChIKey
ZKLKMINACPQAEC-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-3,5-bis(methylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.97873 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.98601 155.2
[M+Na]+ 304.96795 165.6
[M-H]- 280.97145 159.7
[M+NH4]+ 300.01255 172.8
[M+K]+ 320.94189 160.0
[M+H-H2O]+ 264.97599 151.1
[M+HCOO]- 326.97693 162.8
[M+CH3COO]- 340.99258 191.6
[M+Na-2H]- 302.95340 158.3
[M]+ 281.97818 162.1
[M]- 281.97928 162.1
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.