CID 6452475

51604-48-9

Structural Information

Molecular Formula

C₁₇H₂₄N₂O₃

SMILES

CCCCC(CC)COC(=O)NC1=CC(=C(C=C1)C)N=C=O

InChI

InChI=1S/C17H24N2O3/c1-4-6-7-14(5-2)11-22-17(21)19-15-9-8-13(3)16(10-15)18-12-20/h8-10,14H,4-7,11H2,1-3H3,(H,19,21)

InChIKey

VRKRJZXWTHSAFX-UHFFFAOYSA-N

Compound name

2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 304.17868 Da
Monoisotopic Mass: 5.8
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]+	305.185956	174.6
[M+Na]+	327.167898	179.5
[M-H]-	303.171404	179.0
[M+NH4]+	322.212503	189.9
[M+K]+	343.141838	177.4
[M+H-H2O]+	287.175940	166.6
[M+HCOO]-	349.176881	199.3
[M+CH3COO]-	363.192531	213.5
[M+Na-2H]-	325.153346	175.8
[M]+	304.17813142	179.3
[M]-	304.17922858	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.