CID 136232

389-58-2

Structural Information

Molecular Formula
C9H6S2
SMILES
C1C2=C(C3=C1C=CS3)SC=C2
InChI
InChI=1S/C9H6S2/c1-3-10-8-6(1)5-7-2-4-11-9(7)8/h1-4H,5H2
InChIKey
UITASDKJJNYORO-UHFFFAOYSA-N
Compound name
3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

603
Patents

177.99109 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.99837 136.5
[M+Na]+ 200.98031 151.0
[M-H]- 176.98381 144.4
[M+NH4]+ 196.02491 165.9
[M+K]+ 216.95425 147.9
[M+H-H2O]+ 160.98835 134.8
[M+HCOO]- 222.98929 154.8
[M+CH3COO]- 237.00494 153.0
[M+Na-2H]- 198.96576 138.1
[M]+ 177.99054 143.4
[M]- 177.99164 143.4
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