CID 392245

Nsc692381

Structural Information

Molecular Formula
C18H13N5S
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(C2=N)SC4=NC5=CC=CC=C5N34
InChI
InChI=1S/C18H13N5S/c19-16-15-17(20-11-22(16)10-12-6-2-1-3-7-12)23-14-9-5-4-8-13(14)21-18(23)24-15/h1-9,11,19H,10H2
InChIKey
JCANAWSYQGFXKK-UHFFFAOYSA-N
Compound name
5-benzyl-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,9,11,13,15-hexaen-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.08917 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09645 173.3
[M+Na]+ 354.07839 188.4
[M-H]- 330.08189 180.2
[M+NH4]+ 349.12299 189.6
[M+K]+ 370.05233 180.1
[M+H-H2O]+ 314.08643 165.3
[M+HCOO]- 376.08737 191.6
[M+CH3COO]- 390.10302 185.8
[M+Na-2H]- 352.06384 178.9
[M]+ 331.08862 179.9
[M]- 331.08972 179.9
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.