CID 9588524

Brn 6015168

Structural Information

Molecular Formula
C26H23N5OS
SMILES
C1=CC=C(C=C1)/C=C/2\C(=O)N(C(=N2)CCNC3=CC=CC=C3)C(=S)N/N=C/C4=CC=CC=C4
InChI
InChI=1S/C26H23N5OS/c32-25-23(18-20-10-4-1-5-11-20)29-24(16-17-27-22-14-8-3-9-15-22)31(25)26(33)30-28-19-21-12-6-2-7-13-21/h1-15,18-19,27H,16-17H2,(H,30,33)/b23-18+,28-19+
InChIKey
AAXSJKSIOJNHMM-BTLNULKBSA-N
Compound name
(4E)-2-(2-anilinoethyl)-4-benzylidene-N-[(E)-benzylideneamino]-5-oxoimidazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.16232 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.16960 209.4
[M+Na]+ 476.15154 214.4
[M-H]- 452.15504 220.3
[M+NH4]+ 471.19614 216.8
[M+K]+ 492.12548 205.3
[M+H-H2O]+ 436.15958 197.5
[M+HCOO]- 498.16052 228.7
[M+CH3COO]- 512.17617 217.0
[M+Na-2H]- 474.13699 209.7
[M]+ 453.16177 208.8
[M]- 453.16287 208.8
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.