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
2
Annotation Hits

0
References

136
Patents

246.04813 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.055406 146.5
[M+Na]+ 269.037348 158.9
[M-H]- 245.040854 152.0
[M+NH4]+ 264.081953 166.8
[M+K]+ 285.011288 154.2
[M+H-H2O]+ 229.045390 142.9
[M+HCOO]- 291.046331 159.7
[M+CH3COO]- 305.061981 193.6
[M+Na-2H]- 267.022796 147.7
[M]+ 246.04758142 154.1
[M]- 246.04867858 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