CID 388505

Nsc683490

Structural Information

Molecular Formula
C11H9N5OS
SMILES
C1C2C3=NN=NN3C4=CC=CC=C4C(=O)N2CS1
InChI
InChI=1S/C11H9N5OS/c17-11-7-3-1-2-4-8(7)16-10(12-13-14-16)9-5-18-6-15(9)11/h1-4,9H,5-6H2
InChIKey
GGTVZZNFFNNZHY-UHFFFAOYSA-N
Compound name
9-thia-2,3,4,5,11-pentazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0528 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06008 156.7
[M+Na]+ 282.04202 168.4
[M-H]- 258.04552 159.4
[M+NH4]+ 277.08662 173.6
[M+K]+ 298.01596 166.5
[M+H-H2O]+ 242.05006 148.0
[M+HCOO]- 304.05100 168.1
[M+CH3COO]- 318.06665 167.9
[M+Na-2H]- 280.02747 158.6
[M]+ 259.05225 156.8
[M]- 259.05335 156.8
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.