CID 480040

Ethylsulfanylsulfonyl 4-acetylbenzenesulfonate

Structural Information

Molecular Formula
C10H12O6S3
SMILES
CCSS(=O)(=O)OS(=O)(=O)C1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C10H12O6S3/c1-3-17-19(14,15)16-18(12,13)10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3
InChIKey
QMGAHXVLSQDATQ-UHFFFAOYSA-N
Compound name
ethylsulfanylsulfonyl 4-acetylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.9796 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.98688 170.9
[M+Na]+ 346.96882 177.8
[M-H]- 322.97232 172.9
[M+NH4]+ 342.01342 184.4
[M+K]+ 362.94276 172.1
[M+H-H2O]+ 306.97686 164.4
[M+HCOO]- 368.97780 176.0
[M+CH3COO]- 382.99345 199.1
[M+Na-2H]- 344.95427 173.3
[M]+ 323.97905 176.2
[M]- 323.98015 176.2
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

No patent data available for this compound.