CID 5358829

57435-62-8

Structural Information

Molecular Formula
C18H18N2O
SMILES
CC1=C(C(=NC2=C(NC(=C12)C)C3=CC=CC=C3)C)C(=O)C
InChI
InChI=1S/C18H18N2O/c1-10-15(13(4)21)11(2)20-18-16(10)12(3)19-17(18)14-8-6-5-7-9-14/h5-9,19H,1-4H3
InChIKey
PWAYKGPSWNLPCS-UHFFFAOYSA-N
Compound name
1-(2,4,5-trimethyl-7-phenyl-6H-pyrrolo[3,4-b]pyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

278.1419 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14918 166.3
[M+Na]+ 301.13112 182.4
[M+NH4]+ 296.17572 174.4
[M+K]+ 317.10506 176.3
[M-H]- 277.13462 170.0
[M+Na-2H]- 299.11657 173.8
[M]+ 278.14135 169.8
[M]- 278.14245 169.8
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