CID 10013984

145383-62-6

Structural Information

Molecular Formula
C7H2ClN3S2
SMILES
C1=NC2=C(C(=N1)Cl)SC3=C2SC=N3
InChI
InChI=1S/C7H2ClN3S2/c8-6-4-3(9-1-10-6)5-7(13-4)11-2-12-5/h1-2H
InChIKey
SASZSVYGPZFBQV-UHFFFAOYSA-N
Compound name
9-chloro-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.93787 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.94515 139.4
[M+Na]+ 249.92709 156.9
[M-H]- 225.93059 143.7
[M+NH4]+ 244.97169 162.3
[M+K]+ 265.90103 151.6
[M+H-H2O]+ 209.93513 135.6
[M+HCOO]- 271.93607 150.5
[M+CH3COO]- 285.95172 154.7
[M+Na-2H]- 247.91254 143.4
[M]+ 226.93732 148.8
[M]- 226.93842 148.8
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.