CID 789819

12-chloro-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene

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 146.4
[M+Na]+ 247.00672 160.6
[M-H]- 223.01022 150.9
[M+NH4]+ 242.05132 170.3
[M+K]+ 262.98066 155.4
[M+H-H2O]+ 207.01476 141.7
[M+HCOO]- 269.01570 159.9
[M+CH3COO]- 283.03135 160.9
[M+Na-2H]- 244.99217 148.6
[M]+ 224.01695 152.7
[M]- 224.01805 152.7
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