CID 10976338

Cyclopenta[2,1-b:3,4-b']dithiophen-4-one

Structural Information

Molecular Formula
C9H4OS2
SMILES
C1=CSC2=C1C(=O)C3=C2SC=C3
InChI
InChI=1S/C9H4OS2/c10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h1-4H
InChIKey
HFIUHKXJUKKOIZ-UHFFFAOYSA-N
Compound name
3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

118
Patents

191.97035 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.97763 140.1
[M+Na]+ 214.95957 155.2
[M-H]- 190.96307 148.2
[M+NH4]+ 210.00417 169.0
[M+K]+ 230.93351 151.9
[M+H-H2O]+ 174.96761 138.6
[M+HCOO]- 236.96855 158.6
[M+CH3COO]- 250.98420 156.6
[M+Na-2H]- 212.94502 141.2
[M]+ 191.96980 148.0
[M]- 191.97090 148.0
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