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]+ 394.28528 202.3
[M+Na]+ 416.26722 206.4
[M-H]- 392.27072 208.2
[M+NH4]+ 411.31182 215.0
[M+K]+ 432.24116 200.5
[M+H-H2O]+ 376.27526 192.2
[M+HCOO]- 438.27620 222.9
[M+CH3COO]- 452.29185 233.7
[M+Na-2H]- 414.25267 200.3
[M]+ 393.27745 204.8
[M]- 393.27855 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