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]+ 347.13902 190.4
[M+Na]+ 369.12096 199.4
[M-H]- 345.12446 193.5
[M+NH4]+ 364.16556 202.1
[M+K]+ 385.09490 191.6
[M+H-H2O]+ 329.12900 175.1
[M+HCOO]- 391.12994 205.7
[M+CH3COO]- 405.14559 218.8
[M+Na-2H]- 367.10641 189.6
[M]+ 346.13119 187.0
[M]- 346.13229 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.