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

3
Patents

337.21542 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.222696 184.3
[M+Na]+ 360.204638 190.3
[M-H]- 336.208144 191.1
[M+NH4]+ 355.249243 199.5
[M+K]+ 376.178578 185.3
[M+H-H2O]+ 320.212680 175.1
[M+HCOO]- 382.213621 206.4
[M+CH3COO]- 396.229271 221.9
[M+Na-2H]- 358.190086 184.5
[M]+ 337.21487142 185.6
[M]- 337.21596858 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