CID 85388

16383-97-4

Structural Information

Molecular Formula
C19H9N3OS
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=NC=NN6C5=O)S2
InChI
InChI=1S/C19H9N3OS/c23-19-13-7-8-15-17-11(10-3-1-2-4-14(10)24-15)5-6-12(16(13)17)18-20-9-21-22(18)19/h1-9H
InChIKey
CAIKUTQDZQNKFP-UHFFFAOYSA-N
Compound name
8-thia-14,15,17-triazahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,9,11,15,17,19(23),20-decaen-13-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

327.04663 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.05391 171.4
[M+Na]+ 350.03585 193.0
[M+NH4]+ 345.08045 182.9
[M+K]+ 366.00979 181.5
[M-H]- 326.03935 176.3
[M+Na-2H]- 348.02130 179.3
[M]+ 327.04608 177.0
[M]- 327.04718 177.0
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.