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]+ 225.024776 146.4
[M+Na]+ 247.006718 160.6
[M-H]- 223.010224 150.9
[M+NH4]+ 242.051323 170.3
[M+K]+ 262.980658 155.4
[M+H-H2O]+ 207.014760 141.7
[M+HCOO]- 269.015701 159.9
[M+CH3COO]- 283.031351 160.9
[M+Na-2H]- 244.992166 148.6
[M]+ 224.01695142 152.7
[M]- 224.01804858 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