CID 3042462

L-proline, 1-((4-chlorophenyl)methyl)-5-oxo-

Structural Information

Molecular Formula
C12H12ClNO3
SMILES
C1CC(=O)N([C@@H]1C(=O)O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H12ClNO3/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1
InChIKey
BCZYCMUPDFSLAA-JTQLQIEISA-N
Compound name
(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

253.05057 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.05785 153.7
[M+Na]+ 276.03979 162.3
[M-H]- 252.04329 158.0
[M+NH4]+ 271.08439 171.4
[M+K]+ 292.01373 157.5
[M+H-H2O]+ 236.04783 147.6
[M+HCOO]- 298.04877 169.3
[M+CH3COO]- 312.06442 189.2
[M+Na-2H]- 274.02524 154.2
[M]+ 253.05002 154.1
[M]- 253.05112 154.1
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

patents stripe