CID 1581245

306281-11-8

Structural Information

Molecular Formula
C9H8N2S2
SMILES
C1CC2=C(C1)SC3=C2C(=S)NC=N3
InChI
InChI=1S/C9H8N2S2/c12-8-7-5-2-1-3-6(5)13-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)
InChIKey
UZIFVIYMKOHMQD-UHFFFAOYSA-N
Compound name
7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

208.0129 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.02018 139.0
[M+Na]+ 231.00212 152.9
[M-H]- 207.00562 142.1
[M+NH4]+ 226.04672 162.3
[M+K]+ 246.97606 147.4
[M+H-H2O]+ 191.01016 135.5
[M+HCOO]- 253.01110 151.3
[M+CH3COO]- 267.02675 153.0
[M+Na-2H]- 228.98757 141.0
[M]+ 208.01235 142.1
[M]- 208.01345 142.1
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