CID 44435499

Chembl392939

Structural Information

Molecular Formula
C23H19N3O2
SMILES
CC1=CC(=CC(=C1OC)C)C2=CC=C(O2)/C=C(\C#N)/C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C23H19N3O2/c1-14-10-16(11-15(2)22(14)27-3)21-9-8-18(28-21)12-17(13-24)23-25-19-6-4-5-7-20(19)26-23/h4-12H,1-3H3,(H,25,26)/b17-12+
InChIKey
AGNTXKWYXKCOJR-SFQUDFHCSA-N
Compound name
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(4-methoxy-3,5-dimethylphenyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.14774 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.15502 193.9
[M+Na]+ 392.13696 206.0
[M-H]- 368.14046 199.5
[M+NH4]+ 387.18156 204.3
[M+K]+ 408.11090 197.0
[M+H-H2O]+ 352.14500 177.9
[M+HCOO]- 414.14594 209.6
[M+CH3COO]- 428.16159 202.5
[M+Na-2H]- 390.12241 191.9
[M]+ 369.14719 192.1
[M]- 369.14829 192.1
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.