CID 15958365

Ethyl (e)-3-(1-benzylindol-3-yl)-3-cyano-2-hydroxy-prop-2-enoate

Structural Information

Molecular Formula
C21H18N2O3
SMILES
CCOC(=O)/C(=C(\C#N)/C1=CN(C2=CC=CC=C21)CC3=CC=CC=C3)/O
InChI
InChI=1S/C21H18N2O3/c1-2-26-21(25)20(24)17(12-22)18-14-23(13-15-8-4-3-5-9-15)19-11-7-6-10-16(18)19/h3-11,14,24H,2,13H2,1H3/b20-17-
InChIKey
GYJDKZQBLWTVFI-JZJYNLBNSA-N
Compound name
ethyl (E)-3-(1-benzylindol-3-yl)-3-cyano-2-hydroxyprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.13174 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.139016 190.4
[M+Na]+ 369.120958 199.4
[M-H]- 345.124464 193.5
[M+NH4]+ 364.165563 202.1
[M+K]+ 385.094898 191.6
[M+H-H2O]+ 329.129000 175.1
[M+HCOO]- 391.129941 205.7
[M+CH3COO]- 405.145591 218.8
[M+Na-2H]- 367.106406 189.6
[M]+ 346.13119142 187.0
[M]- 346.13228858 187.0
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.