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]+ 219.02411 140.9
[M+Na]+ 241.00605 151.7
[M-H]- 217.00955 145.7
[M+NH4]+ 236.05065 161.5
[M+K]+ 256.97999 147.3
[M+H-H2O]+ 201.01409 136.9
[M+HCOO]- 263.01503 154.9
[M+CH3COO]- 277.03068 184.0
[M+Na-2H]- 238.99150 144.7
[M]+ 218.01628 146.6
[M]- 218.01738 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