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

4
Patents

320.1637 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.17098 180.6
[M+Na]+ 343.15292 190.4
[M-H]- 319.15642 184.8
[M+NH4]+ 338.19752 194.0
[M+K]+ 359.12686 182.3
[M+H-H2O]+ 303.16096 165.5
[M+HCOO]- 365.16190 198.8
[M+CH3COO]- 379.17755 223.9
[M+Na-2H]- 341.13837 181.1
[M]+ 320.16315 174.8
[M]- 320.16425 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