CID 688356

Ethyl 2-cyano-3-(1h-indol-3-yl)acrylate

Structural Information

Molecular Formula
C14H12N2O2
SMILES
CCOC(=O)/C(=C/C1=CNC2=CC=CC=C21)/C#N
InChI
InChI=1S/C14H12N2O2/c1-2-18-14(17)10(8-15)7-11-9-16-13-6-4-3-5-12(11)13/h3-7,9,16H,2H2,1H3/b10-7+
InChIKey
XDRLIASMKGKPDX-JXMROGBWSA-N
Compound name
ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

50
Patents

240.08987 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.097146 159.9
[M+Na]+ 263.079088 170.1
[M-H]- 239.082594 160.9
[M+NH4]+ 258.123693 176.1
[M+K]+ 279.053028 163.9
[M+H-H2O]+ 223.087130 146.2
[M+HCOO]- 285.088071 177.1
[M+CH3COO]- 299.103721 200.0
[M+Na-2H]- 261.064536 162.5
[M]+ 240.08932142 155.9
[M]- 240.09041858 155.9
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

patents stripe