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 234.0
[M+Na]+ 584.17272 248.6
[M+NH4]+ 579.21732 238.9
[M+K]+ 600.14666 237.2
[M-H]- 560.17622 244.4
[M+Na-2H]- 582.15817 245.5
[M]+ 561.18295 239.3
[M]- 561.18405 239.3
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.