CID 18014

2917-19-3

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₂

SMILES

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

InChI

InChI=1S/C12H16ClNO2/c1-4-8(2)9-5-6-10(13)11(7-9)16-12(15)14-3/h5-8H,4H2,1-3H3,(H,14,15)

InChIKey

UMLPZOSFQDBWHB-UHFFFAOYSA-N

Compound name

(5-butan-2-yl-2-chlorophenyl) N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 241.08696 Da
Monoisotopic Mass: 3.3
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]+	242.094236	153.2
[M+Na]+	264.076178	161.0
[M-H]-	240.079684	157.0
[M+NH4]+	259.120783	171.9
[M+K]+	280.050118	157.8
[M+H-H2O]+	224.084220	148.0
[M+HCOO]-	286.085161	172.0
[M+CH3COO]-	300.100811	194.9
[M+Na-2H]-	262.061626	155.8
[M]+	241.08641142	157.1
[M]-	241.08750858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe