CID 139882

4-t-butylbenzenesulfonyl chloride

Structural Information

Molecular Formula
C10H13ClO2S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C10H13ClO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3
InChIKey
YEZADZMMVHWFIY-UHFFFAOYSA-N
Compound name
4-tert-butylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2142
Patents

232.03249 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.03977 146.6
[M+Na]+ 255.02171 156.6
[M-H]- 231.02521 151.3
[M+NH4]+ 250.06631 166.5
[M+K]+ 270.99565 152.3
[M+H-H2O]+ 215.02975 142.7
[M+HCOO]- 277.03069 158.8
[M+CH3COO]- 291.04634 185.6
[M+Na-2H]- 253.00716 151.5
[M]+ 232.03194 151.7
[M]- 232.03304 151.7
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