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]+ 169.03178 130.6
[M+Na]+ 191.01372 139.8
[M-H]- 167.01722 134.9
[M+NH4]+ 186.05832 152.0
[M+K]+ 206.98766 137.3
[M+H-H2O]+ 151.02176 125.5
[M+HCOO]- 213.02270 149.6
[M+CH3COO]- 227.03835 177.0
[M+Na-2H]- 188.99917 133.7
[M]+ 168.02395 133.1
[M]- 168.02505 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.