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 194.2
[M+Na]+ 388.23592 199.8
[M-H]- 364.23942 201.1
[M+NH4]+ 383.28052 208.4
[M+K]+ 404.20986 195.0
[M+H-H2O]+ 348.24396 185.1
[M+HCOO]- 410.24490 214.5
[M+CH3COO]- 424.26055 230.0
[M+Na-2H]- 386.22137 191.4
[M]+ 365.24615 195.9
[M]- 365.24725 195.9
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