CID 3088065

3-(2-amino-5-isopropyllphenyl)-2-(2-diethylaminoethyl)isoindolin-1-one monofumarate

Structural Information

Molecular Formula
C23H31N3O
SMILES
CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)C(C)C)N
InChI
InChI=1S/C23H31N3O/c1-5-25(6-2)13-14-26-22(18-9-7-8-10-19(18)23(26)27)20-15-17(16(3)4)11-12-21(20)24/h7-12,15-16,22H,5-6,13-14,24H2,1-4H3
InChIKey
ICKABUAKMRRAQM-UHFFFAOYSA-N
Compound name
3-(2-amino-5-propan-2-ylphenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

365.2467 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.25398 193.6
[M+Na]+ 388.23592 204.8
[M+NH4]+ 383.28052 200.8
[M+K]+ 404.20986 199.0
[M-H]- 364.23942 198.5
[M+Na-2H]- 386.22137 198.2
[M]+ 365.24615 196.4
[M]- 365.24725 196.4
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

patents stripe