CID 3077902

Brn 4844587

Structural Information

Molecular Formula
C16H13ClN2S
SMILES
C1C2=C(C=CS2)N3C=CC=C3C(N1)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C16H13ClN2S/c17-12-4-1-3-11(9-12)16-14-5-2-7-19(14)13-6-8-20-15(13)10-18-16/h1-9,16,18H,10H2
InChIKey
BFMMSKIJKIAIGN-UHFFFAOYSA-N
Compound name
9-(3-chlorophenyl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0488 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05608 165.2
[M+Na]+ 323.03802 178.7
[M+NH4]+ 318.08262 174.8
[M+K]+ 339.01196 172.4
[M-H]- 299.04152 169.3
[M+Na-2H]- 321.02347 171.9
[M]+ 300.04825 169.2
[M]- 300.04935 169.2
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.