CID 55977

Thiotropocin

Structural Information

Molecular Formula
C8H4O3S2
SMILES
C1=CC(=O)C2=C(C(=C1)S)SOC2=O
InChI
InChI=1S/C8H4O3S2/c9-4-2-1-3-5(12)7-6(4)8(10)11-13-7/h1-3,12H
InChIKey
RWJXTYSZCDAMCD-UHFFFAOYSA-N
Compound name
8-sulfanylcyclohepta[c]oxathiole-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

139
Patents

211.96019 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.96747 140.3
[M+Na]+ 234.94941 150.8
[M-H]- 210.95291 148.0
[M+NH4]+ 229.99401 160.4
[M+K]+ 250.92335 152.6
[M+H-H2O]+ 194.95745 137.2
[M+HCOO]- 256.95839 155.8
[M+CH3COO]- 270.97404 154.5
[M+Na-2H]- 232.93486 143.0
[M]+ 211.95964 144.5
[M]- 211.96074 144.5
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