CID 27571

Re 5454

Structural Information

Molecular Formula

C₁₃H₁₈ClNO₂

SMILES

CCC(C)(C)C1=CC(=C(C=C1)Cl)OC(=O)NC

InChI

InChI=1S/C13H18ClNO2/c1-5-13(2,3)9-6-7-10(14)11(8-9)17-12(16)15-4/h6-8H,5H2,1-4H3,(H,15,16)

InChIKey

BBRASQCNDLKYHM-UHFFFAOYSA-N

Compound name

[2-chloro-5-(2-methylbutan-2-yl)phenyl] N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 255.1026 Da
Monoisotopic Mass: 3.9
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]+	256.109876	157.7
[M+Na]+	278.091818	165.8
[M-H]-	254.095324	161.6
[M+NH4]+	273.136423	176.0
[M+K]+	294.065758	162.3
[M+H-H2O]+	238.099860	152.8
[M+HCOO]-	300.100801	175.6
[M+CH3COO]-	314.116451	197.3
[M+Na-2H]-	276.077266	161.8
[M]+	255.10205142	162.1
[M]-	255.10314858	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe