CID 11032854

61350-60-5

Structural Information

Molecular Formula

C₁₃H₁₄ClNO₃

SMILES

C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)Cl

InChI

InChI=1S/C13H14ClNO3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-/m0/s1

InChIKey

IBNYJZJSXDGJNG-NSHDSACASA-N

Compound name

benzyl (2S)-2-carbonochloridoylpyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 226
Patents: 267.06622 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.07350	159.2
[M+Na]+	290.05544	165.8
[M-H]-	266.05894	164.0
[M+NH4]+	285.10004	176.5
[M+K]+	306.02938	162.1
[M+H-H2O]+	250.06348	152.2
[M+HCOO]-	312.06442	175.0
[M+CH3COO]-	326.08007	191.9
[M+Na-2H]-	288.04089	159.7
[M]+	267.06567	160.3
[M]-	267.06677	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe