CID 390183

Nsc687344

Structural Information

Molecular Formula
C16H16N2O2
SMILES
CCOC(=O)C1=C(C(=CN1)C)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C16H16N2O2/c1-3-20-16(19)15-14(10(2)8-18-15)12-9-17-13-7-5-4-6-11(12)13/h4-9,17-18H,3H2,1-2H3
InChIKey
GAZXWZKUAACEMC-UHFFFAOYSA-N
Compound name
ethyl 3-(1H-indol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1212 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.128476 162.0
[M+Na]+ 291.110418 171.7
[M-H]- 267.113924 165.8
[M+NH4]+ 286.155023 179.4
[M+K]+ 307.084358 166.1
[M+H-H2O]+ 251.118460 154.9
[M+HCOO]- 313.119401 182.6
[M+CH3COO]- 327.135051 174.0
[M+Na-2H]- 289.095866 163.4
[M]+ 268.12065142 163.7
[M]- 268.12174858 163.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.