CID 3088029

3-(2-aminophenyl)-2-(2-diethylaminoethyl)isoindolin-1-one hydrochloride hydrate (4:8:1)

Structural Information

Molecular Formula
C20H25N3O
SMILES
CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N
InChI
InChI=1S/C20H25N3O/c1-3-22(4-2)13-14-23-19(17-11-7-8-12-18(17)21)15-9-5-6-10-16(15)20(23)24/h5-12,19H,3-4,13-14,21H2,1-2H3
InChIKey
RILQCDJLMHMRDW-UHFFFAOYSA-N
Compound name
3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

323.19977 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.207046 179.8
[M+Na]+ 346.188988 186.2
[M-H]- 322.192494 186.8
[M+NH4]+ 341.233593 195.5
[M+K]+ 362.162928 181.4
[M+H-H2O]+ 306.197030 170.7
[M+HCOO]- 368.197971 202.2
[M+CH3COO]- 382.213621 218.9
[M+Na-2H]- 344.174436 180.5
[M]+ 323.19922142 180.7
[M]- 323.20031858 180.7
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