CID 789819

300816-24-4

Structural Information

Molecular Formula
C10H9ClN2S
SMILES
CC1=NC2=C(C3=C(S2)CCC3)C(=N1)Cl
InChI
InChI=1S/C10H9ClN2S/c1-5-12-9(11)8-6-3-2-4-7(6)14-10(8)13-5/h2-4H2,1H3
InChIKey
INKZGTQKVYLRPM-UHFFFAOYSA-N
Compound name
12-chloro-10-methyl-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

0
References

1
Patents

224.0175 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.02478 144.3
[M+Na]+ 247.00672 159.1
[M+NH4]+ 242.05132 155.3
[M+K]+ 262.98066 152.3
[M-H]- 223.01022 147.0
[M+Na-2H]- 244.99217 149.6
[M]+ 224.01695 148.1
[M]- 224.01805 148.1
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

patents stripe