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

0
Patents

310.13174 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 172.4
[M+Na]+ 333.12096 183.2
[M-H]- 309.12446 176.3
[M+NH4]+ 328.16556 186.6
[M+K]+ 349.09490 176.9
[M+H-H2O]+ 293.12900 164.5
[M+HCOO]- 355.12994 191.7
[M+CH3COO]- 369.14559 202.6
[M+Na-2H]- 331.10641 174.0
[M]+ 310.13119 175.4
[M]- 310.13229 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