CID 3076510

131528-74-0

Structural Information

Molecular Formula
C31H24ClN5O3S
SMILES
C1=CC=C(C=C1)NCC2C(=O)N(C(=S)N(C2=O)NC(=O)C3=CC=C(C=C3)N=CC4=CC=CC=C4Cl)C5=CC=CC=C5
InChI
InChI=1S/C31H24ClN5O3S/c32-27-14-8-7-9-22(27)19-33-24-17-15-21(16-18-24)28(38)35-37-30(40)26(20-34-23-10-3-1-4-11-23)29(39)36(31(37)41)25-12-5-2-6-13-25/h1-19,26,34H,20H2,(H,35,38)
InChIKey
FMLGBMUSXHKNSF-UHFFFAOYSA-N
Compound name
N-[5-(anilinomethyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]-4-[(2-chlorophenyl)methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.12885 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.13613 239.3
[M+Na]+ 604.11807 244.3
[M-H]- 580.12157 252.0
[M+NH4]+ 599.16267 239.8
[M+K]+ 620.09201 234.7
[M+H-H2O]+ 564.12611 225.5
[M+HCOO]- 626.12705 249.8
[M+CH3COO]- 640.14270 244.1
[M+Na-2H]- 602.10352 238.1
[M]+ 581.12830 240.0
[M]- 581.12940 240.0
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.