CID 10585

Ethyl benzenesulfonate

Structural Information

Molecular Formula
C8H10O3S
SMILES
CCOS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey
XDRMBCMMABGNMM-UHFFFAOYSA-N
Compound name
ethyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3033
Patents

186.03506 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.04234 135.9
[M+Na]+ 209.02428 144.7
[M-H]- 185.02778 140.1
[M+NH4]+ 204.06888 156.2
[M+K]+ 224.99822 142.7
[M+H-H2O]+ 169.03232 130.5
[M+HCOO]- 231.03326 155.1
[M+CH3COO]- 245.04891 176.9
[M+Na-2H]- 207.00973 142.0
[M]+ 186.03451 140.1
[M]- 186.03561 140.1
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