CID 3088031

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

Structural Information

Molecular Formula
C19H23N3O
SMILES
CN(C)CCCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N
InChI
InChI=1S/C19H23N3O/c1-21(2)12-7-13-22-18(16-10-5-6-11-17(16)20)14-8-3-4-9-15(14)19(22)23/h3-6,8-11,18H,7,12-13,20H2,1-2H3
InChIKey
GTFGPMJJRWJKAD-UHFFFAOYSA-N
Compound name
3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1841 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.191376 175.2
[M+Na]+ 332.173318 182.1
[M-H]- 308.176824 182.4
[M+NH4]+ 327.217923 191.5
[M+K]+ 348.147258 177.5
[M+H-H2O]+ 292.181360 166.4
[M+HCOO]- 354.182301 198.0
[M+CH3COO]- 368.197951 215.9
[M+Na-2H]- 330.158766 176.4
[M]+ 309.18355142 175.8
[M]- 309.18464858 175.8
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

No patent data available for this compound.