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]+ 239.04042 147.8
[M+Na]+ 261.02236 158.4
[M-H]- 237.02586 152.1
[M+NH4]+ 256.06696 167.5
[M+K]+ 276.99630 156.4
[M+H-H2O]+ 221.03040 141.6
[M+HCOO]- 283.03134 158.6
[M+CH3COO]- 297.04699 160.2
[M+Na-2H]- 259.00781 151.7
[M]+ 238.03259 148.1
[M]- 238.03369 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.