CID 3076507

131528-71-7

Structural Information

Molecular Formula
C32H27N5O3S
SMILES
CC1=CC=CC=C1NCC2C(=O)N(C(=S)N(C2=O)NC(=O)C3=CC=C(C=C3)N=CC4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C32H27N5O3S/c1-22-10-8-9-15-28(22)34-21-27-30(39)36(26-13-6-3-7-14-26)32(41)37(31(27)40)35-29(38)24-16-18-25(19-17-24)33-20-23-11-4-2-5-12-23/h2-20,27,34H,21H2,1H3,(H,35,38)
InChIKey
OLFZKDZUPSQEFT-UHFFFAOYSA-N
Compound name
4-(benzylideneamino)-N-[5-[(2-methylanilino)methyl]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1835 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.19078 237.0
[M+Na]+ 584.17272 240.9
[M-H]- 560.17622 249.6
[M+NH4]+ 579.21732 237.2
[M+K]+ 600.14666 231.9
[M+H-H2O]+ 544.18076 222.4
[M+HCOO]- 606.18170 251.5
[M+CH3COO]- 620.19735 241.8
[M+Na-2H]- 582.15817 235.7
[M]+ 561.18295 235.2
[M]- 561.18405 235.2
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.