CID 3000839

Chembl46833

Structural Information

Molecular Formula
C9H6N4S2
SMILES
CC1=NC2=C(C=C1)C3=C(S2)C(=S)N=NN3
InChI
InChI=1S/C9H6N4S2/c1-4-2-3-5-6-7(15-9(5)10-4)8(14)12-13-11-6/h2-3H,1H3,(H,11,12,14)
InChIKey
QFLHJODVLMVAQJ-UHFFFAOYSA-N
Compound name
11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

234.00339 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.01067 143.2
[M+Na]+ 256.99261 158.8
[M-H]- 232.99611 143.8
[M+NH4]+ 252.03721 161.1
[M+K]+ 272.96655 151.4
[M+H-H2O]+ 217.00065 138.0
[M+HCOO]- 279.00159 153.3
[M+CH3COO]- 293.01724 156.2
[M+Na-2H]- 254.97806 147.9
[M]+ 234.00284 147.5
[M]- 234.00394 147.5
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