CID 9797271

117427-00-6

Structural Information

Molecular Formula
C16H19ClN2O3
SMILES
C1C[C@H](N(C1)C(=O)CCC(=O)NCC2=CC=C(C=C2)Cl)C=O
InChI
InChI=1S/C16H19ClN2O3/c17-13-5-3-12(4-6-13)10-18-15(21)7-8-16(22)19-9-1-2-14(19)11-20/h3-6,11,14H,1-2,7-10H2,(H,18,21)/t14-/m0/s1
InChIKey
KGDFDVHLEYUZLN-AWEZNQCLSA-N
Compound name
N-[(4-chlorophenyl)methyl]-4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

142
Patents

322.10843 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11571 174.4
[M+Na]+ 345.09765 184.0
[M+NH4]+ 340.14225 180.3
[M+K]+ 361.07159 179.7
[M-H]- 321.10115 175.9
[M+Na-2H]- 343.08310 178.4
[M]+ 322.10788 176.0
[M]- 322.10898 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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