CID 590180

Pentamethylbenzenesulfonyl chloride

Structural Information

Molecular Formula
C11H15ClO2S
SMILES
CC1=C(C(=C(C(=C1C)C)S(=O)(=O)Cl)C)C
InChI
InChI=1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3
InChIKey
VDBXRBKVRRJRRW-UHFFFAOYSA-N
Compound name
2,3,4,5,6-pentamethylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

246.04813 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05541 146.5
[M+Na]+ 269.03735 158.9
[M-H]- 245.04085 152.0
[M+NH4]+ 264.08195 166.8
[M+K]+ 285.01129 154.2
[M+H-H2O]+ 229.04539 142.9
[M+HCOO]- 291.04633 159.7
[M+CH3COO]- 305.06198 193.6
[M+Na-2H]- 267.02280 147.7
[M]+ 246.04758 154.1
[M]- 246.04868 154.1
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

patents stripe