CID 24178393

2-chloro-4-{[(3s)-1-methyl-5-oxo-3-pyrrolidinyl][(2-methylphenyl)methyl]amino}benzonitrile

Structural Information

Molecular Formula
C20H20ClN3O
SMILES
CC1=CC=CC=C1CN([C@H]2CC(=O)N(C2)C)C3=CC(=C(C=C3)C#N)Cl
InChI
InChI=1S/C20H20ClN3O/c1-14-5-3-4-6-16(14)12-24(18-10-20(25)23(2)13-18)17-8-7-15(11-22)19(21)9-17/h3-9,18H,10,12-13H2,1-2H3/t18-/m0/s1
InChIKey
XETUBZFWEKVWRV-SFHVURJKSA-N
Compound name
2-chloro-4-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

353.1295 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13678 187.6
[M+Na]+ 376.11872 198.1
[M-H]- 352.12222 194.9
[M+NH4]+ 371.16332 200.5
[M+K]+ 392.09266 189.6
[M+H-H2O]+ 336.12676 172.1
[M+HCOO]- 398.12770 201.7
[M+CH3COO]- 412.14335 227.2
[M+Na-2H]- 374.10417 185.4
[M]+ 353.12895 184.3
[M]- 353.13005 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