CID 44435500

Chembl393147

Structural Information

Molecular Formula
C25H22N4O3
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC=C(O2)/C=C(\C#N)/C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C25H22N4O3/c1-25(2,3)32-24(30)27-18-10-8-16(9-11-18)22-13-12-19(31-22)14-17(15-26)23-28-20-6-4-5-7-21(20)29-23/h4-14H,1-3H3,(H,27,30)(H,28,29)/b17-14+
InChIKey
WXWUWPCIXRMDRI-SAPNQHFASA-N
Compound name
tert-butyl N-[4-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.1692 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17648 212.9
[M+Na]+ 449.15842 221.4
[M-H]- 425.16192 217.8
[M+NH4]+ 444.20302 220.2
[M+K]+ 465.13236 213.8
[M+H-H2O]+ 409.16646 196.5
[M+HCOO]- 471.16740 226.6
[M+CH3COO]- 485.18305 219.1
[M+Na-2H]- 447.14387 211.6
[M]+ 426.16865 209.5
[M]- 426.16975 209.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.