CID 3088067

3-(2-amino-5-cyanophenyl)-2-((1-ethylpyrrolidin-2-yl)methyl)isoindolin-1-one fumarate hydrate

Structural Information

Molecular Formula
C22H24N4O
SMILES
CCN1CCCC1CN2C(C3=CC=CC=C3C2=O)C4=C(C=CC(=C4)C#N)N
InChI
InChI=1S/C22H24N4O/c1-2-25-11-5-6-16(25)14-26-21(17-7-3-4-8-18(17)22(26)27)19-12-15(13-23)9-10-20(19)24/h3-4,7-10,12,16,21H,2,5-6,11,14,24H2,1H3
InChIKey
GHCMHSVSUWHUDC-UHFFFAOYSA-N
Compound name
4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.195 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20228 190.0
[M+Na]+ 383.18422 199.7
[M-H]- 359.18772 195.3
[M+NH4]+ 378.22882 202.3
[M+K]+ 399.15816 189.8
[M+H-H2O]+ 343.19226 174.0
[M+HCOO]- 405.19320 204.5
[M+CH3COO]- 419.20885 197.8
[M+Na-2H]- 381.16967 185.7
[M]+ 360.19445 182.5
[M]- 360.19555 182.5
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

No patent data available for this compound.