CID 43818994

(3,4-dimethylphenyl)methanesulfonyl chloride

Structural Information

Molecular Formula
C9H11ClO2S
SMILES
CC1=C(C=C(C=C1)CS(=O)(=O)Cl)C
InChI
InChI=1S/C9H11ClO2S/c1-7-3-4-9(5-8(7)2)6-13(10,11)12/h3-5H,6H2,1-2H3
InChIKey
TZWXEACSEOFCPJ-UHFFFAOYSA-N
Compound name
(3,4-dimethylphenyl)methanesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

218.01683 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.024106 140.9
[M+Na]+ 241.006048 151.7
[M-H]- 217.009554 145.7
[M+NH4]+ 236.050653 161.5
[M+K]+ 256.979988 147.3
[M+H-H2O]+ 201.014090 136.9
[M+HCOO]- 263.015031 154.9
[M+CH3COO]- 277.030681 184.0
[M+Na-2H]- 238.991496 144.7
[M]+ 218.01628142 146.6
[M]- 218.01737858 146.6
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