CID 1524467

606959-86-8

Structural Information

Molecular Formula
C24H19N5O3S
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C24H19N5O3S/c1-16-7-6-12-28-22(16)27-23-19(24(28)30)13-20(33(31,32)18-9-3-2-4-10-18)21(25)29(23)15-17-8-5-11-26-14-17/h2-14,25H,15H2,1H3
InChIKey
RHXBNRNMWGKOTB-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-6-imino-11-methyl-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

8
References

0
Patents

457.12085 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.12813 206.5
[M+Na]+ 480.11007 225.7
[M+NH4]+ 475.15467 212.5
[M+K]+ 496.08401 214.9
[M-H]- 456.11357 212.3
[M+Na-2H]- 478.09552 217.4
[M]+ 457.12030 211.6
[M]- 457.12140 211.6
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.