CID 1033248

606948-06-5

Structural Information

Molecular Formula
C24H17ClN4O3S
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C2=N)S(=O)(=O)C4=CC=C(C=C4)Cl)C(=O)N5C=CC=CC5=N3
InChI
InChI=1S/C24H17ClN4O3S/c25-17-9-11-18(12-10-17)33(31,32)20-14-19-23(27-21-8-4-5-13-28(21)24(19)30)29(22(20)26)15-16-6-2-1-3-7-16/h1-14,26H,15H2
InChIKey
TZVFBQGGWFYPEF-UHFFFAOYSA-N
Compound name
7-benzyl-5-(4-chlorophenyl)sulfonyl-6-imino-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

476.07098 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.07826 210.0
[M+Na]+ 499.06020 230.3
[M+NH4]+ 494.10480 217.1
[M+K]+ 515.03414 218.1
[M-H]- 475.06370 216.7
[M+Na-2H]- 497.04565 221.3
[M]+ 476.07043 215.9
[M]- 476.07153 215.9
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.