CID 1033184

370868-72-7

Structural Information

Molecular Formula
C25H20N4O3S
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H20N4O3S/c1-17-9-8-14-28-23(17)27-24-20(25(28)30)15-21(33(31,32)19-12-6-3-7-13-19)22(26)29(24)16-18-10-4-2-5-11-18/h2-15,26H,16H2,1H3
InChIKey
KHMISPNDKUSAMZ-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-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

2
References

0
Patents

456.1256 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13288 206.9
[M+Na]+ 479.11482 226.1
[M+NH4]+ 474.15942 213.5
[M+K]+ 495.08876 214.7
[M-H]- 455.11832 213.4
[M+Na-2H]- 477.10027 218.0
[M]+ 456.12505 212.3
[M]- 456.12615 212.3
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.