CID 247965

Ethyl indole-3-carboxylate

Structural Information

Molecular Formula
C11H11NO2
SMILES
CCOC(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3
InChIKey
XOUHVMVYFOXTMN-UHFFFAOYSA-N
Compound name
ethyl 1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

264
Patents

189.07898 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 139.0
[M+Na]+ 212.068198 148.5
[M-H]- 188.071704 141.5
[M+NH4]+ 207.112803 159.7
[M+K]+ 228.042138 145.2
[M+H-H2O]+ 172.076240 132.9
[M+HCOO]- 234.077181 161.9
[M+CH3COO]- 248.092831 179.0
[M+Na-2H]- 210.053646 145.4
[M]+ 189.07843142 141.1
[M]- 189.07952858 141.1
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

patents stripe