CID 486959

3-amino-4-(3-methylbenzoyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

Structural Information

Molecular Formula
C16H16N2O2
SMILES
CC1=CC(=CC=C1)C(=O)C2=C(C(=O)NC3=C2CCC3)N
InChI
InChI=1S/C16H16N2O2/c1-9-4-2-5-10(8-9)15(19)13-11-6-3-7-12(11)18-16(20)14(13)17/h2,4-5,8H,3,6-7,17H2,1H3,(H,18,20)
InChIKey
SHEGTWROQDRXFS-UHFFFAOYSA-N
Compound name
3-amino-4-(3-methylbenzoyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1212 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12848 160.9
[M+Na]+ 291.11042 169.4
[M-H]- 267.11392 166.1
[M+NH4]+ 286.15502 177.8
[M+K]+ 307.08436 163.8
[M+H-H2O]+ 251.11846 153.6
[M+HCOO]- 313.11940 181.1
[M+CH3COO]- 327.13505 172.5
[M+Na-2H]- 289.09587 162.4
[M]+ 268.12065 158.3
[M]- 268.12175 158.3
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

No patent data available for this compound.