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 186.1
[M+Na]+ 357.16857 195.2
[M-H]- 333.17207 190.2
[M+NH4]+ 352.21317 198.9
[M+K]+ 373.14251 187.4
[M+H-H2O]+ 317.17661 171.0
[M+HCOO]- 379.17755 203.0
[M+CH3COO]- 393.19320 227.3
[M+Na-2H]- 355.15402 185.0
[M]+ 334.17880 180.0
[M]- 334.17990 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