CID 87142767

Schembl694262

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

CC(C)(C)OC(=O)NC1=CC=CC(=C1)CC=O

InChI

InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-11-6-4-5-10(9-11)7-8-15/h4-6,8-9H,7H2,1-3H3,(H,14,16)

InChIKey

KGCAFOHMQWNJRY-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-(2-oxoethyl)phenyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 235.12085 Da
Monoisotopic Mass: 1.9
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]+	236.12813	153.6
[M+Na]+	258.11007	160.3
[M-H]-	234.11357	157.3
[M+NH4]+	253.15467	171.5
[M+K]+	274.08401	158.7
[M+H-H2O]+	218.11811	147.5
[M+HCOO]-	280.11905	176.5
[M+CH3COO]-	294.13470	192.9
[M+Na-2H]-	256.09552	158.9
[M]+	235.12030	156.2
[M]-	235.12140	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe