CID 3077901

Brn 4845176

Structural Information

Molecular Formula
C16H13ClN2S
SMILES
C1C2=C(C=CS2)N3C=CC=C3C(N1)C4=CC=CC=C4Cl
InChI
InChI=1S/C16H13ClN2S/c17-12-5-2-1-4-11(12)16-14-6-3-8-19(14)13-7-9-20-15(13)10-18-16/h1-9,16,18H,10H2
InChIKey
JLZWTYSNWKCBKC-UHFFFAOYSA-N
Compound name
9-(2-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]+ 301.056076 169.6
[M+Na]+ 323.038018 181.4
[M-H]- 299.041524 176.7
[M+NH4]+ 318.082623 188.3
[M+K]+ 339.011958 177.1
[M+H-H2O]+ 283.046060 163.6
[M+HCOO]- 345.047001 181.2
[M+CH3COO]- 359.062651 181.4
[M+Na-2H]- 321.023466 170.1
[M]+ 300.04825142 170.6
[M]- 300.04934858 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.