CID 456227

Chembl317017

Structural Information

Molecular Formula
C16H17N5S
SMILES
C1CN(CC2=C1C3=C(N=C(N=C3S2)N)N)CC4=CC=CC=C4
InChI
InChI=1S/C16H17N5S/c17-14-13-11-6-7-21(8-10-4-2-1-3-5-10)9-12(11)22-15(13)20-16(18)19-14/h1-5H,6-9H2,(H4,17,18,19,20)
InChIKey
IGEXZUWFYCYQFB-UHFFFAOYSA-N
Compound name
11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.12045 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12773 167.3
[M+Na]+ 334.10967 177.7
[M-H]- 310.11317 171.7
[M+NH4]+ 329.15427 182.0
[M+K]+ 350.08361 170.3
[M+H-H2O]+ 294.11771 159.0
[M+HCOO]- 356.11865 182.2
[M+CH3COO]- 370.13430 178.0
[M+Na-2H]- 332.09512 171.1
[M]+ 311.11990 166.9
[M]- 311.12100 166.9
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.