CID 3041431

Brn 0499473

Structural Information

Molecular Formula
C23H29N3O2
SMILES
CCCCNCC(=O)NC1=CC=C(C=C1)C2C3=CC=CC=C3C(C(=O)N2)(C)C
InChI
InChI=1S/C23H29N3O2/c1-4-5-14-24-15-20(27)25-17-12-10-16(11-13-17)21-18-8-6-7-9-19(18)23(2,3)22(28)26-21/h6-13,21,24H,4-5,14-15H2,1-3H3,(H,25,27)(H,26,28)
InChIKey
MGIRIOOCTAFDIA-UHFFFAOYSA-N
Compound name
2-(butylamino)-N-[4-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

379.22598 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.233256 193.8
[M+Na]+ 402.215198 198.5
[M-H]- 378.218704 197.8
[M+NH4]+ 397.259803 206.0
[M+K]+ 418.189138 192.3
[M+H-H2O]+ 362.223240 184.5
[M+HCOO]- 424.224181 210.9
[M+CH3COO]- 438.239831 224.7
[M+Na-2H]- 400.200646 196.2
[M]+ 379.22543142 191.9
[M]- 379.22652858 191.9
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