CID 99424

17798-19-5

Structural Information

Molecular Formula

C₁₄H₁₉ClN₂O₃

SMILES

CCCC(C)(C(=O)NC1=CC(=CC=C1)OC(=O)NC)Cl

InChI

InChI=1S/C14H19ClN2O3/c1-4-8-14(2,15)12(18)17-10-6-5-7-11(9-10)20-13(19)16-3/h5-7,9H,4,8H2,1-3H3,(H,16,19)(H,17,18)

InChIKey

SPJRLGBKRAHBQE-UHFFFAOYSA-N

Compound name

[3-[(2-chloro-2-methylpentanoyl)amino]phenyl] N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 298.10843 Da
Monoisotopic Mass: 2.8
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]+	299.115706	168.9
[M+Na]+	321.097648	174.7
[M-H]-	297.101154	172.3
[M+NH4]+	316.142253	184.6
[M+K]+	337.071588	171.5
[M+H-H2O]+	281.105690	163.1
[M+HCOO]-	343.106631	187.0
[M+CH3COO]-	357.122281	205.6
[M+Na-2H]-	319.083096	172.3
[M]+	298.10788142	172.6
[M]-	298.10897858	172.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe