CID 1083211

606959-60-8

Structural Information

Molecular Formula
C23H17N5O3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CN=CC=C5
InChI
InChI=1S/C23H17N5O3S/c24-21-19(32(30,31)17-8-2-1-3-9-17)13-18-22(28(21)15-16-7-6-11-25-14-16)26-20-10-4-5-12-27(20)23(18)29/h1-14,24H,15H2
InChIKey
KINYBQMCDVGRKA-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

443.10522 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.11250 201.0
[M+Na]+ 466.09444 220.1
[M+NH4]+ 461.13904 207.1
[M+K]+ 482.06838 209.3
[M-H]- 442.09794 206.7
[M+Na-2H]- 464.07989 212.4
[M]+ 443.10467 206.0
[M]- 443.10577 206.0
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.