CID 3044500

Brn 0760763

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CCOC(=O)C1=C(C2=C(NC(=C2NC1=O)C3=CC=CC=C3)C)C
InChI
InChI=1S/C18H18N2O3/c1-4-23-18(22)14-10(2)13-11(3)19-15(16(13)20-17(14)21)12-8-6-5-7-9-12/h5-9,19H,4H2,1-3H3,(H,20,21)
InChIKey
KZLNWBYQHVMLFM-UHFFFAOYSA-N
Compound name
ethyl 4,5-dimethyl-2-oxo-7-phenyl-1,6-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.13174 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 172.4
[M+Na]+ 333.120958 183.2
[M-H]- 309.124464 176.3
[M+NH4]+ 328.165563 186.6
[M+K]+ 349.094898 176.9
[M+H-H2O]+ 293.129000 164.5
[M+HCOO]- 355.129941 191.7
[M+CH3COO]- 369.145591 202.6
[M+Na-2H]- 331.106406 174.0
[M]+ 310.13119142 175.4
[M]- 310.13228858 175.4
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