CID 789817

300816-22-2

Structural Information

Molecular Formula
C9H7ClN2S
SMILES
C1CC2=C(C1)SC3=C2C(=NC=N3)Cl
InChI
InChI=1S/C9H7ClN2S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2
InChIKey
JKXJMJPJOYMQSK-UHFFFAOYSA-N
Compound name
12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

210.00185 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.00913 139.4
[M+Na]+ 232.99107 154.1
[M+NH4]+ 228.03567 150.6
[M+K]+ 248.96501 147.4
[M-H]- 208.99457 142.1
[M+Na-2H]- 230.97652 145.2
[M]+ 210.00130 143.1
[M]- 210.00240 143.1
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