CID 3076506

131528-52-4

Structural Information

Molecular Formula
C31H25N5O3S
SMILES
C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C(=O)NN3C(=O)C(C(=O)N(C3=S)C4=CC=CC=C4)CNC5=CC=CC=C5
InChI
InChI=1S/C31H25N5O3S/c37-28(23-16-18-25(19-17-23)32-20-22-10-4-1-5-11-22)34-36-30(39)27(21-33-24-12-6-2-7-13-24)29(38)35(31(36)40)26-14-8-3-9-15-26/h1-20,27,33H,21H2,(H,34,37)
InChIKey
CXFOZBXXKCHHKJ-UHFFFAOYSA-N
Compound name
N-[5-(anilinomethyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]-4-(benzylideneamino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.1678 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.17508 231.7
[M+Na]+ 570.15702 235.3
[M-H]- 546.16052 244.1
[M+NH4]+ 565.20162 232.2
[M+K]+ 586.13096 226.3
[M+H-H2O]+ 530.16506 217.2
[M+HCOO]- 592.16600 246.6
[M+CH3COO]- 606.18165 236.6
[M+Na-2H]- 568.14247 231.6
[M]+ 547.16725 229.2
[M]- 547.16835 229.2
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.