CID 59536801

1245622-65-4

Structural Information

Molecular Formula

C₁₃H₁₈ClNO₃

SMILES

CC(C)(C)OC(=O)NC(CO)C1=CC=CC=C1Cl

InChI

InChI=1S/C13H18ClNO3/c1-13(2,3)18-12(17)15-11(8-16)9-6-4-5-7-10(9)14/h4-7,11,16H,8H2,1-3H3,(H,15,17)

InChIKey

LLDJTXCEBSCKSH-UHFFFAOYSA-N

Compound name

tert-butyl N-[1-(2-chlorophenyl)-2-hydroxyethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 271.09753 Da
Monoisotopic Mass: 2.4
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]+	272.104806	161.1
[M+Na]+	294.086748	167.5
[M-H]-	270.090254	163.4
[M+NH4]+	289.131353	177.7
[M+K]+	310.060688	164.2
[M+H-H2O]+	254.094790	156.2
[M+HCOO]-	316.095731	176.8
[M+CH3COO]-	330.111381	195.9
[M+Na-2H]-	292.072196	164.3
[M]+	271.09698142	164.0
[M]-	271.09807858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe