CID 2794752

3-chloro-8-thia-4,6-diazatricyclo[7.5.0.0,2,7]tetradeca-1(9),2,4,6-tetraene

Structural Information

Molecular Formula
C11H11ClN2S
SMILES
C1CCC2=C(CC1)SC3=C2C(=NC=N3)Cl
InChI
InChI=1S/C11H11ClN2S/c12-10-9-7-4-2-1-3-5-8(7)15-11(9)14-6-13-10/h6H,1-5H2
InChIKey
AUYMUMFPLSANID-UHFFFAOYSA-N
Compound name
3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.03314 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.040416 147.8
[M+Na]+ 261.022358 158.4
[M-H]- 237.025864 152.1
[M+NH4]+ 256.066963 167.5
[M+K]+ 276.996298 156.4
[M+H-H2O]+ 221.030400 141.6
[M+HCOO]- 283.031341 158.6
[M+CH3COO]- 297.046991 160.2
[M+Na-2H]- 259.007806 151.7
[M]+ 238.03259142 148.1
[M]- 238.03368858 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

literature stripe

Patent stripe

No patent data available for this compound.