CID 14267777

1-pyrrolidinecarboxylic acid, 2-(chloromethyl)-, phenylmethyl ester, (s)-

Structural Information

Molecular Formula
C13H16ClNO2
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)CCl
InChI
InChI=1S/C13H16ClNO2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
InChIKey
GWLBVPAKNFVYLA-LBPRGKRZSA-N
Compound name
benzyl (2S)-2-(chloromethyl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.08696 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.09424 157.8
[M+Na]+ 276.07618 164.4
[M-H]- 252.07968 162.4
[M+NH4]+ 271.12078 175.8
[M+K]+ 292.05012 160.3
[M+H-H2O]+ 236.08422 150.5
[M+HCOO]- 298.08516 174.0
[M+CH3COO]- 312.10081 189.8
[M+Na-2H]- 274.06163 159.2
[M]+ 253.08641 158.6
[M]- 253.08751 158.6
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.