CID 3088056

3-(2-amino-5-cyanophenyl)-2-(2-ethylaminoethyl)isoindolin-1-one dihydrochloride

Structural Information

Molecular Formula
C19H20N4O
SMILES
CCNCCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)C#N)N
InChI
InChI=1S/C19H20N4O/c1-2-22-9-10-23-18(14-5-3-4-6-15(14)19(23)24)16-11-13(12-20)7-8-17(16)21/h3-8,11,18,22H,2,9-10,21H2,1H3
InChIKey
HVDFIJUXKGKVPB-UHFFFAOYSA-N
Compound name
4-amino-3-[2-[2-(ethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

320.1637 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.170976 180.6
[M+Na]+ 343.152918 190.4
[M-H]- 319.156424 184.8
[M+NH4]+ 338.197523 194.0
[M+K]+ 359.126858 182.3
[M+H-H2O]+ 303.160960 165.5
[M+HCOO]- 365.161901 198.8
[M+CH3COO]- 379.177551 223.9
[M+Na-2H]- 341.138366 181.1
[M]+ 320.16315142 174.8
[M]- 320.16424858 174.8
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