CID 14657616

2,4,6-triethylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C12H17ClO2S
SMILES
CCC1=CC(=C(C(=C1)CC)S(=O)(=O)Cl)CC
InChI
InChI=1S/C12H17ClO2S/c1-4-9-7-10(5-2)12(16(13,14)15)11(6-3)8-9/h7-8H,4-6H2,1-3H3
InChIKey
ADUYHOFATLEZIC-UHFFFAOYSA-N
Compound name
2,4,6-triethylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 153.6
[M+Na]+ 283.05300 163.9
[M-H]- 259.05650 158.2
[M+NH4]+ 278.09760 172.8
[M+K]+ 299.02694 158.8
[M+H-H2O]+ 243.06104 149.2
[M+HCOO]- 305.06198 166.6
[M+CH3COO]- 319.07763 194.2
[M+Na-2H]- 281.03845 155.3
[M]+ 260.06323 160.7
[M]- 260.06433 160.7
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