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 189.0
[M+Na]+ 374.22027 194.6
[M-H]- 350.22377 197.5
[M+NH4]+ 369.26487 204.4
[M+K]+ 390.19421 191.0
[M+H-H2O]+ 334.22831 179.3
[M+HCOO]- 396.22925 211.7
[M+CH3COO]- 410.24490 228.7
[M+Na-2H]- 372.20572 188.8
[M]+ 351.23050 192.7
[M]- 351.23160 192.7
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