CID 15955452

N-[2-(cyanomethoxy)-4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]benzamide

Structural Information

Molecular Formula
C25H21N5O2S
SMILES
CC(C1=CC=C(C=C1)C#N)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3)OCC#N
InChI
InChI=1S/C25H21N5O2S/c1-17(19-9-7-18(16-27)8-10-19)28-25(33)29-21-11-12-22(23(15-21)32-14-13-26)30-24(31)20-5-3-2-4-6-20/h2-12,15,17H,14H2,1H3,(H,30,31)(H2,28,29,33)
InChIKey
MELHBPWSHMLRPK-UHFFFAOYSA-N
Compound name
N-[2-(cyanomethoxy)-4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.1416 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.14888 225.1
[M+Na]+ 478.13082 231.8
[M-H]- 454.13432 229.6
[M+NH4]+ 473.17542 229.3
[M+K]+ 494.10476 224.7
[M+H-H2O]+ 438.13886 206.9
[M+HCOO]- 500.13980 232.1
[M+CH3COO]- 514.15545 250.5
[M+Na-2H]- 476.11627 220.6
[M]+ 455.14105 216.2
[M]- 455.14215 216.2
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.