CID 3041425

Brn 0498020

Structural Information

Molecular Formula
C21H25N3O2
SMILES
CCCNCC(=O)NC1=CC=C(C=C1)C2C3=CC=CC=C3C(C(=O)N2)C
InChI
InChI=1S/C21H25N3O2/c1-3-12-22-13-19(25)23-16-10-8-15(9-11-16)20-18-7-5-4-6-17(18)14(2)21(26)24-20/h4-11,14,20,22H,3,12-13H2,1-2H3,(H,23,25)(H,24,26)
InChIKey
RQORVHNEKKGADI-UHFFFAOYSA-N
Compound name
N-[4-(4-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]-2-(propylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

351.19467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.20195 185.2
[M+Na]+ 374.18389 189.7
[M-H]- 350.18739 189.2
[M+NH4]+ 369.22849 196.5
[M+K]+ 390.15783 183.6
[M+H-H2O]+ 334.19193 175.8
[M+HCOO]- 396.19287 203.0
[M+CH3COO]- 410.20852 219.3
[M+Na-2H]- 372.16934 187.4
[M]+ 351.19412 182.2
[M]- 351.19522 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe