CID 3077903

Brn 4844807

Structural Information

Molecular Formula
C16H13ClN2S
SMILES
C1C2=C(C=CS2)N3C=CC=C3C(N1)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H13ClN2S/c17-12-5-3-11(4-6-12)16-14-2-1-8-19(14)13-7-9-20-15(13)10-18-16/h1-9,16,18H,10H2
InChIKey
NNPIOGDLCWQQGZ-UHFFFAOYSA-N
Compound name
9-(4-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 169.6
[M+Na]+ 323.03802 181.4
[M-H]- 299.04152 176.7
[M+NH4]+ 318.08262 188.3
[M+K]+ 339.01196 177.1
[M+H-H2O]+ 283.04606 163.6
[M+HCOO]- 345.04700 181.2
[M+CH3COO]- 359.06265 181.4
[M+Na-2H]- 321.02347 170.1
[M]+ 300.04825 170.6
[M]- 300.04935 170.6
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.