CID 383411

Nsc671641

Structural Information

Molecular Formula
C22H21NO3
SMILES
CC1(CC2=CC=CC=C2C(=O)O1)CCC3=CC4=CC=CC=C4C(=O)N3C
InChI
InChI=1S/C22H21NO3/c1-22(14-16-8-4-6-10-19(16)21(25)26-22)12-11-17-13-15-7-3-5-9-18(15)20(24)23(17)2/h3-10,13H,11-12,14H2,1-2H3
InChIKey
LSQMMMZICIWTQW-UHFFFAOYSA-N
Compound name
2-methyl-3-[2-(3-methyl-1-oxo-4H-isochromen-3-yl)ethyl]isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.15213 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15941 183.5
[M+Na]+ 370.14135 193.3
[M-H]- 346.14485 191.4
[M+NH4]+ 365.18595 198.0
[M+K]+ 386.11529 188.5
[M+H-H2O]+ 330.14939 173.1
[M+HCOO]- 392.15033 200.1
[M+CH3COO]- 406.16598 194.3
[M+Na-2H]- 368.12680 189.1
[M]+ 347.15158 185.8
[M]- 347.15268 185.8
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

No patent data available for this compound.