CID 2794752

40106-58-9

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 145.9
[M+Na]+ 261.02236 158.7
[M+NH4]+ 256.06696 155.8
[M+K]+ 276.99630 151.7
[M-H]- 237.02586 148.6
[M+Na-2H]- 259.00781 151.9
[M]+ 238.03259 149.3
[M]- 238.03369 149.3
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

No patent data available for this compound.