CID 3044499

Brn 0754109

Structural Information

Molecular Formula
C17H16N2O2
SMILES
CC1=C(C(=O)NC2=C(NC(=C12)C)C3=CC=CC=C3)C(=O)C
InChI
InChI=1S/C17H16N2O2/c1-9-13-10(2)18-15(12-7-5-4-6-8-12)16(13)19-17(21)14(9)11(3)20/h4-8,18H,1-3H3,(H,19,21)
InChIKey
MNQDYLWFGWCXBB-UHFFFAOYSA-N
Compound name
3-acetyl-4,5-dimethyl-7-phenyl-1,6-dihydropyrrolo[3,4-b]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

280.1212 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.128476 164.5
[M+Na]+ 303.110418 176.0
[M-H]- 279.113924 168.5
[M+NH4]+ 298.155023 180.0
[M+K]+ 319.084358 169.1
[M+H-H2O]+ 263.118460 157.0
[M+HCOO]- 325.119401 183.9
[M+CH3COO]- 339.135051 176.5
[M+Na-2H]- 301.095866 166.6
[M]+ 280.12065142 165.9
[M]- 280.12174858 165.9
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