CID 915997

Brn 5979663

Structural Information

Molecular Formula
C16H15N3OS
SMILES
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)CC4=CC=CC=C4)N
InChI
InChI=1S/C16H15N3OS/c17-19-13(9-10-5-2-1-3-6-10)18-15-14(16(19)20)11-7-4-8-12(11)21-15/h1-3,5-6H,4,7-9,17H2
InChIKey
JLLAAVZYVVCVLV-UHFFFAOYSA-N
Compound name
11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

297.0936 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 165.9
[M+Na]+ 320.08282 178.2
[M-H]- 296.08632 173.2
[M+NH4]+ 315.12742 185.1
[M+K]+ 336.05676 172.0
[M+H-H2O]+ 280.09086 159.4
[M+HCOO]- 342.09180 184.4
[M+CH3COO]- 356.10745 178.7
[M+Na-2H]- 318.06827 167.5
[M]+ 297.09305 169.7
[M]- 297.09415 169.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.