CID 3088108

116989-20-9

Structural Information

Molecular Formula
C11H6N4OS
SMILES
C1=CC=C2C(=C1)C3=C(N2)C(=O)N4C(=N3)SC=N4
InChI
InChI=1S/C11H6N4OS/c16-10-9-8(14-11-15(10)12-5-17-11)6-3-1-2-4-7(6)13-9/h1-5,13H
InChIKey
BEPWWKQOCLWXFC-UHFFFAOYSA-N
Compound name
14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.02623 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.03351 148.7
[M+Na]+ 265.01545 164.9
[M+NH4]+ 260.06005 157.8
[M+K]+ 280.98939 159.1
[M-H]- 241.01895 150.1
[M+Na-2H]- 263.00090 154.6
[M]+ 242.02568 151.9
[M]- 242.02678 151.9
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.