CID 147670942

Schembl23200905

Structural Information

Molecular Formula
C9H10O3S2
SMILES
COC1=CC(=O)C(=C(C1=O)SC)SC
InChI
InChI=1S/C9H10O3S2/c1-12-6-4-5(10)8(13-2)9(14-3)7(6)11/h4H,1-3H3
InChIKey
GNFICRHFTLKMOI-UHFFFAOYSA-N
Compound name
5-methoxy-2,3-bis(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

230.00714 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.01442 143.0
[M+Na]+ 252.99636 152.8
[M-H]- 228.99986 147.2
[M+NH4]+ 248.04096 162.3
[M+K]+ 268.97030 148.8
[M+H-H2O]+ 213.00440 137.6
[M+HCOO]- 275.00534 155.8
[M+CH3COO]- 289.02099 189.3
[M+Na-2H]- 250.98181 142.5
[M]+ 230.00659 148.7
[M]- 230.00769 148.7
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