CID 3088033

2-(di-n-butylaminopropyl)-3-(2-aminophenyl)isoindolin-1-one hydrochloride dihydrate

Structural Information

Molecular Formula
C25H35N3O
SMILES
CCCCN(CCCC)CCCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N
InChI
InChI=1S/C25H35N3O/c1-3-5-16-27(17-6-4-2)18-11-19-28-24(22-14-9-10-15-23(22)26)20-12-7-8-13-21(20)25(28)29/h7-10,12-15,24H,3-6,11,16-19,26H2,1-2H3
InChIKey
RPBTUOGKSOEAAP-UHFFFAOYSA-N
Compound name
3-(2-aminophenyl)-2-[3-(dibutylamino)propyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

393.278 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.285276 202.3
[M+Na]+ 416.267218 206.4
[M-H]- 392.270724 208.2
[M+NH4]+ 411.311823 215.0
[M+K]+ 432.241158 200.5
[M+H-H2O]+ 376.275260 192.2
[M+HCOO]- 438.276201 222.9
[M+CH3COO]- 452.291851 233.7
[M+Na-2H]- 414.252666 200.3
[M]+ 393.27745142 204.8
[M]- 393.27854858 204.8
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

patents stripe