CID 3076509

131528-73-9

Structural Information

Molecular Formula
C33H29N5O4S
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=C5OC
InChI
InChI=1S/C33H29N5O4S/c1-22-10-6-7-13-27(22)35-21-26-31(40)37(28-14-8-9-15-29(28)42-2)33(43)38(32(26)41)36-30(39)24-16-18-25(19-17-24)34-20-23-11-4-3-5-12-23/h3-20,26,35H,21H2,1-2H3,(H,36,39)
InChIKey
ZNEGGNABLNIWAP-UHFFFAOYSA-N
Compound name
4-(benzylideneamino)-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

591.19403 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.20131 244.5
[M+Na]+ 614.18325 248.2
[M-H]- 590.18675 257.2
[M+NH4]+ 609.22785 243.5
[M+K]+ 630.15719 240.1
[M+H-H2O]+ 574.19129 229.6
[M+HCOO]- 636.19223 258.7
[M+CH3COO]- 650.20788 267.7
[M+Na-2H]- 612.16870 242.3
[M]+ 591.19348 244.7
[M]- 591.19458 244.7
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.