CID 370867

Nsc644600

Structural Information

Molecular Formula
C13H13NO2
SMILES
CCC(=O)C1=CN(C(=O)C2=CC=CC=C21)C
InChI
InChI=1S/C13H13NO2/c1-3-12(15)11-8-14(2)13(16)10-7-5-4-6-9(10)11/h4-8H,3H2,1-2H3
InChIKey
NUFYMYFXCJUDTM-UHFFFAOYSA-N
Compound name
2-methyl-4-propanoylisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.09464 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 144.5
[M+Na]+ 238.08386 154.7
[M-H]- 214.08736 148.4
[M+NH4]+ 233.12846 163.4
[M+K]+ 254.05780 151.3
[M+H-H2O]+ 198.09190 137.8
[M+HCOO]- 260.09284 166.2
[M+CH3COO]- 274.10849 190.2
[M+Na-2H]- 236.06931 150.7
[M]+ 215.09409 147.2
[M]- 215.09519 147.2
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.