CID 3076512

131528-76-2

Structural Information

Molecular Formula
C33H28ClN5O4S
SMILES
CC1=CC=CC=C1NCC2C(=O)N(C(=S)N(C2=O)NC(=O)C3=CC=C(C=C3)N=CC4=CC=CC=C4Cl)C5=CC=CC=C5OC
InChI
InChI=1S/C33H28ClN5O4S/c1-21-9-3-6-12-27(21)36-20-25-31(41)38(28-13-7-8-14-29(28)43-2)33(44)39(32(25)42)37-30(40)22-15-17-24(18-16-22)35-19-23-10-4-5-11-26(23)34/h3-19,25,36H,20H2,1-2H3,(H,37,40)
InChIKey
VFCSSEUVHFSQIS-UHFFFAOYSA-N
Compound name
4-[(2-chlorophenyl)methylideneamino]-N-[3-(2-methoxyphenyl)-5-[(2-methylanilino)methyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.155 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.16228 251.6
[M+Na]+ 648.14422 256.7
[M-H]- 624.14772 264.6
[M+NH4]+ 643.18882 250.6
[M+K]+ 664.11816 248.0
[M+H-H2O]+ 608.15226 237.5
[M+HCOO]- 670.15320 261.4
[M+CH3COO]- 684.16885 255.9
[M+Na-2H]- 646.12967 248.3
[M]+ 625.15445 255.0
[M]- 625.15555 255.0
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.