CID 3071474

137052-85-8

Structural Information

Molecular Formula
C19H17ClN2S
SMILES
C1CC2=C(C1)SC3=C2CNC(C4=CC=CN43)C5=CC=CC=C5Cl
InChI
InChI=1S/C19H17ClN2S/c20-15-7-2-1-5-13(15)18-16-8-4-10-22(16)19-14(11-21-18)12-6-3-9-17(12)23-19/h1-2,4-5,7-8,10,18,21H,3,6,9,11H2
InChIKey
AQKYHKIVGUYUIZ-UHFFFAOYSA-N
Compound name
7-(2-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 183.8
[M+Na]+ 363.06932 195.8
[M-H]- 339.07282 192.4
[M+NH4]+ 358.11392 203.7
[M+K]+ 379.04326 190.4
[M+H-H2O]+ 323.07736 178.7
[M+HCOO]- 385.07830 194.0
[M+CH3COO]- 399.09395 194.9
[M+Na-2H]- 361.05477 180.9
[M]+ 340.07955 185.1
[M]- 340.08065 185.1
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.