CID 3088054

3-(2-amino-5-cyanophenyl)-2-(2-isopropylaminoethyl)isoindolin-1-one hydrochloride h2o (2:4:1)

Structural Information

Molecular Formula
C20H22N4O
SMILES
CC(C)NCCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)C#N)N
InChI
InChI=1S/C20H22N4O/c1-13(2)23-9-10-24-19(15-5-3-4-6-16(15)20(24)25)17-11-14(12-21)7-8-18(17)22/h3-8,11,13,19,23H,9-10,22H2,1-2H3
InChIKey
FYHZFOQIJWCANN-UHFFFAOYSA-N
Compound name
4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

334.17935 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.18663 184.8
[M+Na]+ 357.16857 195.5
[M+NH4]+ 352.21317 188.4
[M+K]+ 373.14251 186.7
[M-H]- 333.17207 181.4
[M+Na-2H]- 355.15402 186.6
[M]+ 334.17880 184.3
[M]- 334.17990 184.3
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