CID 100007

Acetamide, 2-(ethylamino)-n-(4-(1,2,3,4-tetrahydro-4,4-dimethyl-3-oxo-1-isoquinolinyl)phenyl)-

Structural Information

Molecular Formula
C21H25N3O2
SMILES
CCNCC(=O)NC1=CC=C(C=C1)C2C3=CC=CC=C3C(C(=O)N2)(C)C
InChI
InChI=1S/C21H25N3O2/c1-4-22-13-18(25)23-15-11-9-14(10-12-15)19-16-7-5-6-8-17(16)21(2,3)20(26)24-19/h5-12,19,22H,4,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKey
OBFDDLLWPWKRAH-UHFFFAOYSA-N
Compound name
N-[4-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]-2-(ethylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

351.19467 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.20195 185.2
[M+Na]+ 374.18389 190.8
[M-H]- 350.18739 189.6
[M+NH4]+ 369.22849 198.6
[M+K]+ 390.15783 185.1
[M+H-H2O]+ 334.19193 176.3
[M+HCOO]- 396.19287 203.0
[M+CH3COO]- 410.20852 218.8
[M+Na-2H]- 372.16934 188.6
[M]+ 351.19412 182.6
[M]- 351.19522 182.6
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