CID 3071476

137052-87-0

Structural Information

Molecular Formula
C19H17ClN2S
SMILES
C1CC2=C(C1)SC3=C2CNC(C4=CC=CN43)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C19H17ClN2S/c20-13-8-6-12(7-9-13)18-16-4-2-10-22(16)19-15(11-21-18)14-3-1-5-17(14)23-19/h2,4,6-10,18,21H,1,3,5,11H2
InChIKey
LDNAQFNCPJRMBM-UHFFFAOYSA-N
Compound name
7-(4-chlorophenyl)-16-thia-2,8-diazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0801 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08738 176.0
[M+Na]+ 363.06932 188.4
[M+NH4]+ 358.11392 186.0
[M+K]+ 379.04326 183.6
[M-H]- 339.07282 180.2
[M+Na-2H]- 361.05477 180.6
[M]+ 340.07955 179.8
[M]- 340.08065 179.8
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.