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

0
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 166.0
[M+Na]+ 301.13112 177.4
[M-H]- 277.13462 171.2
[M+NH4]+ 296.17572 182.4
[M+K]+ 317.10506 171.1
[M+H-H2O]+ 261.13916 158.1
[M+HCOO]- 323.14010 186.3
[M+CH3COO]- 337.15575 178.4
[M+Na-2H]- 299.11657 168.0
[M]+ 278.14135 168.8
[M]- 278.14245 168.8
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