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

2
Patents

308.15247 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.159746 174.3
[M+Na]+ 331.141688 185.0
[M-H]- 307.145194 179.3
[M+NH4]+ 326.186293 189.4
[M+K]+ 347.115628 179.2
[M+H-H2O]+ 291.149730 166.0
[M+HCOO]- 353.150671 194.3
[M+CH3COO]- 367.166321 206.4
[M+Na-2H]- 329.127136 175.7
[M]+ 308.15192142 178.7
[M]- 308.15301858 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