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]+ 335.186626 186.1
[M+Na]+ 357.168568 195.2
[M-H]- 333.172074 190.2
[M+NH4]+ 352.213173 198.9
[M+K]+ 373.142508 187.4
[M+H-H2O]+ 317.176610 171.0
[M+HCOO]- 379.177551 203.0
[M+CH3COO]- 393.193201 227.3
[M+Na-2H]- 355.154016 185.0
[M]+ 334.17880142 180.0
[M]- 334.17989858 180.0
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