CID 3076045

5,6-benzobis-thiololactone

Structural Information

Molecular Formula
C12H8O2S2
SMILES
C1=CC=C2C3C4C(C(C2=C1)SC4=O)C(=O)S3
InChI
InChI=1S/C12H8O2S2/c13-11-7-8-10(16-11)6-4-2-1-3-5(6)9(7)15-12(8)14/h1-4,7-10H
InChIKey
GQQGPYKAUJJCBG-UHFFFAOYSA-N
Compound name
3,8-dithiatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-triene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.99657 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.00385 150.7
[M+Na]+ 270.98579 161.8
[M-H]- 246.98929 156.3
[M+NH4]+ 266.03039 176.4
[M+K]+ 286.95973 157.4
[M+H-H2O]+ 230.99383 148.6
[M+HCOO]- 292.99477 160.8
[M+CH3COO]- 307.01042 164.0
[M+Na-2H]- 268.97124 151.8
[M]+ 247.99602 155.0
[M]- 247.99712 155.0
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.