CID 15955832

Chembl11327

Structural Information

Molecular Formula
C13H6N2O2S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC4=NC=CN34
InChI
InChI=1S/C13H6N2O2S/c16-10-7-3-1-2-4-8(7)11(17)12-9(10)15-6-5-14-13(15)18-12/h1-6H
InChIKey
YBHWOUUQQYMEID-UHFFFAOYSA-N
Compound name
16-thia-11,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,12,14-hexaene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

254.015 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.02228 153.1
[M+Na]+ 277.00422 167.6
[M-H]- 253.00772 159.0
[M+NH4]+ 272.04882 175.7
[M+K]+ 292.97816 162.6
[M+H-H2O]+ 237.01226 148.1
[M+HCOO]- 299.01320 170.9
[M+CH3COO]- 313.02885 167.5
[M+Na-2H]- 274.98967 156.9
[M]+ 254.01445 159.5
[M]- 254.01555 159.5
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.