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

0
Patents

280.1212 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12848 164.5
[M+Na]+ 303.11042 176.0
[M-H]- 279.11392 168.5
[M+NH4]+ 298.15502 180.0
[M+K]+ 319.08436 169.1
[M+H-H2O]+ 263.11846 157.0
[M+HCOO]- 325.11940 183.9
[M+CH3COO]- 339.13505 176.5
[M+Na-2H]- 301.09587 166.6
[M]+ 280.12065 165.9
[M]- 280.12175 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