CID 5745490

Brn 0552373

Structural Information

Molecular Formula
C19H20N2O2
SMILES
CCOC(=O)C1=C(C2=C(NC(=C2N=C1C)C3=CC=CC=C3)C)C
InChI
InChI=1S/C19H20N2O2/c1-5-23-19(22)16-11(2)15-12(3)20-17(18(15)21-13(16)4)14-9-7-6-8-10-14/h6-10,20H,5H2,1-4H3
InChIKey
OBGXOHJWKNHJCU-UHFFFAOYSA-N
Compound name
ethyl 2,4,5-trimethyl-7-phenyl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.15247 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.15975 174.3
[M+Na]+ 331.14169 185.0
[M-H]- 307.14519 179.3
[M+NH4]+ 326.18629 189.4
[M+K]+ 347.11563 179.2
[M+H-H2O]+ 291.14973 166.0
[M+HCOO]- 353.15067 194.3
[M+CH3COO]- 367.16632 206.4
[M+Na-2H]- 329.12714 175.7
[M]+ 308.15192 178.7
[M]- 308.15302 178.7
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

patents stripe