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]+ 324.20705 179.8
[M+Na]+ 346.18899 186.2
[M-H]- 322.19249 186.8
[M+NH4]+ 341.23359 195.5
[M+K]+ 362.16293 181.4
[M+H-H2O]+ 306.19703 170.7
[M+HCOO]- 368.19797 202.2
[M+CH3COO]- 382.21362 218.9
[M+Na-2H]- 344.17444 180.5
[M]+ 323.19922 180.7
[M]- 323.20032 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