CID 380629

Nsc666304

Structural Information

Molecular Formula
C15H8N4S
SMILES
C1=CC=C2C(=C1)N=C3C(=N2)SC4=NC5=CC=CC=C5N34
InChI
InChI=1S/C15H8N4S/c1-2-6-10-9(5-1)16-13-14(17-10)20-15-18-11-7-3-4-8-12(11)19(13)15/h1-8H
InChIKey
NRAPIYWXSRMKRF-UHFFFAOYSA-N
Compound name
11-thia-2,9,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,9,12,14,16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

276.04697 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05425 157.6
[M+Na]+ 299.03619 174.9
[M-H]- 275.03969 162.7
[M+NH4]+ 294.08079 177.7
[M+K]+ 315.01013 167.9
[M+H-H2O]+ 259.04423 150.7
[M+HCOO]- 321.04517 175.7
[M+CH3COO]- 335.06082 171.8
[M+Na-2H]- 297.02164 165.8
[M]+ 276.04642 166.9
[M]- 276.04752 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.