CID 480044

Thioethyl mercapto 1,4-quinone

Structural Information

Molecular Formula
C8H8O2S
SMILES
CCSC1=CC(=O)C=CC1=O
InChI
InChI=1S/C8H8O2S/c1-2-11-8-5-6(9)3-4-7(8)10/h3-5H,2H2,1H3
InChIKey
SYKQCGZZDOOVEQ-UHFFFAOYSA-N
Compound name
2-ethylsulfanylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.0245 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.031776 130.6
[M+Na]+ 191.013718 139.8
[M-H]- 167.017224 134.9
[M+NH4]+ 186.058323 152.0
[M+K]+ 206.987658 137.3
[M+H-H2O]+ 151.021760 125.5
[M+HCOO]- 213.022701 149.6
[M+CH3COO]- 227.038351 177.0
[M+Na-2H]- 188.999166 133.7
[M]+ 168.02395142 133.1
[M]- 168.02504858 133.1
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

No patent data available for this compound.