CID 380630

Nsc666305

Structural Information

Molecular Formula
C17H8N2O2S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC4=NC5=CC=CC=C5N34
InChI
InChI=1S/C17H8N2O2S/c20-14-9-5-1-2-6-10(9)15(21)16-13(14)19-12-8-4-3-7-11(12)18-17(19)22-16/h1-8H
InChIKey
LJPYJTSXEVAGSB-UHFFFAOYSA-N
Compound name
11-thia-2,9-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,9,14,16,18-octaene-13,20-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.03064 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03792 166.6
[M+Na]+ 327.01986 182.3
[M-H]- 303.02336 173.8
[M+NH4]+ 322.06446 188.1
[M+K]+ 342.99380 175.7
[M+H-H2O]+ 287.02790 161.0
[M+HCOO]- 349.02884 184.1
[M+CH3COO]- 363.04449 180.5
[M+Na-2H]- 325.00531 171.3
[M]+ 304.03009 174.9
[M]- 304.03119 174.9
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.