CID 3088045

2-(2-diethylaminoethyl)-3-(4-dimethylaminophenyl)isoindolin-1-one hcl hydrate (5:10:12)

Structural Information

Molecular Formula
C22H29N3O
SMILES
CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C22H29N3O/c1-5-24(6-2)15-16-25-21(17-11-13-18(14-12-17)23(3)4)19-9-7-8-10-20(19)22(25)26/h7-14,21H,5-6,15-16H2,1-4H3
InChIKey
SCTZBPLHIAVSMM-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethyl]-3-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

351.23105 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.23833 188.4
[M+Na]+ 374.22027 200.3
[M+NH4]+ 369.26487 196.4
[M+K]+ 390.19421 194.0
[M-H]- 350.22377 194.0
[M+Na-2H]- 372.20572 194.6
[M]+ 351.23050 191.6
[M]- 351.23160 191.6
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