CID 135489896

Nsc692379

Structural Information

Molecular Formula
C11H6N4OS
SMILES
C1=CC=C2C(=C1)N=C3N2C4=C(S3)C(=O)NC=N4
InChI
InChI=1S/C11H6N4OS/c16-10-8-9(12-5-13-10)15-7-4-2-1-3-6(7)14-11(15)17-8/h1-5H,(H,12,13,16)
InChIKey
GCPRYDQCUMYEBC-UHFFFAOYSA-N
Compound name
8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,9,11,13,15-hexaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.02623 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.03351 148.2
[M+Na]+ 265.01545 164.6
[M-H]- 241.01895 151.0
[M+NH4]+ 260.06005 168.1
[M+K]+ 280.98939 158.4
[M+H-H2O]+ 225.02349 142.3
[M+HCOO]- 287.02443 165.3
[M+CH3COO]- 301.04008 162.3
[M+Na-2H]- 263.00090 154.6
[M]+ 242.02568 155.0
[M]- 242.02678 155.0
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.