CID 3088063

3-(2-aminophenyl)-2-(3-diethylaminopropyl)isoindolin-1-one dihydrochloride dihydrate

Structural Information

Molecular Formula
C21H27N3O
SMILES
CCN(CC)CCCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N
InChI
InChI=1S/C21H27N3O/c1-3-23(4-2)14-9-15-24-20(18-12-7-8-13-19(18)22)16-10-5-6-11-17(16)21(24)25/h5-8,10-13,20H,3-4,9,14-15,22H2,1-2H3
InChIKey
ZJSHXCITXSLEIO-UHFFFAOYSA-N
Compound name
3-(2-aminophenyl)-2-[3-(diethylamino)propyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

337.21542 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.22270 184.3
[M+Na]+ 360.20464 190.3
[M-H]- 336.20814 191.1
[M+NH4]+ 355.24924 199.5
[M+K]+ 376.17858 185.3
[M+H-H2O]+ 320.21268 175.1
[M+HCOO]- 382.21362 206.4
[M+CH3COO]- 396.22927 221.9
[M+Na-2H]- 358.19009 184.5
[M]+ 337.21487 185.6
[M]- 337.21597 185.6
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