CID 3041429

Brn 0499000

Structural Information

Molecular Formula
C22H27N3O2
SMILES
CC(C)NCC(=O)NC1=CC=C(C=C1)C2C3=CC=CC=C3C(C(=O)N2)(C)C
InChI
InChI=1S/C22H27N3O2/c1-14(2)23-13-19(26)24-16-11-9-15(10-12-16)20-17-7-5-6-8-18(17)22(3,4)21(27)25-20/h5-12,14,20,23H,13H2,1-4H3,(H,24,26)(H,25,27)
InChIKey
UAEKMXKJCGTAPN-UHFFFAOYSA-N
Compound name
N-[4-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]-2-(propan-2-ylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

365.21033 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.21761 189.7
[M+Na]+ 388.19955 194.5
[M-H]- 364.20305 193.9
[M+NH4]+ 383.24415 202.4
[M+K]+ 404.17349 189.2
[M+H-H2O]+ 348.20759 180.8
[M+HCOO]- 410.20853 206.1
[M+CH3COO]- 424.22418 222.7
[M+Na-2H]- 386.18500 191.4
[M]+ 365.20978 186.8
[M]- 365.21088 186.8
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