CID 3868506

4-tert-butyl-2,6-dimethylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C12H17ClO2S
SMILES
CC1=CC(=CC(=C1S(=O)(=O)Cl)C)C(C)(C)C
InChI
InChI=1S/C12H17ClO2S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3
InChIKey
HZWYWYSLHBTTRW-UHFFFAOYSA-N
Compound name
4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

260.06378 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07106 153.3
[M+Na]+ 283.05300 164.0
[M-H]- 259.05650 158.3
[M+NH4]+ 278.09760 172.7
[M+K]+ 299.02694 159.5
[M+H-H2O]+ 243.06104 149.5
[M+HCOO]- 305.06198 164.8
[M+CH3COO]- 319.07763 194.0
[M+Na-2H]- 281.03845 156.1
[M]+ 260.06323 159.9
[M]- 260.06433 159.9
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