CID 46216933

856408-80-5

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CCN(C)C(=O)OC1=CC=CC(=C1)[C@@H](C)O

InChI

InChI=1S/C12H17NO3/c1-4-13(3)12(15)16-11-7-5-6-10(8-11)9(2)14/h5-9,14H,4H2,1-3H3/t9-/m1/s1

InChIKey

UPFRTBVKMHUBLD-SECBINFHSA-N

Compound name

[3-[(1R)-1-hydroxyethyl]phenyl] N-ethyl-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 223.12085 Da
Monoisotopic Mass: 1.6
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]+	224.12813	151.0
[M+Na]+	246.11007	156.7
[M-H]-	222.11357	154.6
[M+NH4]+	241.15467	169.0
[M+K]+	262.08401	156.5
[M+H-H2O]+	206.11811	144.4
[M+HCOO]-	268.11905	173.5
[M+CH3COO]-	282.13470	192.9
[M+Na-2H]-	244.09552	153.4
[M]+	223.12030	153.2
[M]-	223.12140	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe