CID 16205244

71427-58-2

Structural Information

Molecular Formula

C₂₁H₃₂N₂O₃

SMILES

CCCCCCCCCCCCOC(=O)NC1=CC(=C(C=C1)C)N=C=O

InChI

InChI=1S/C21H32N2O3/c1-3-4-5-6-7-8-9-10-11-12-15-26-21(25)23-19-14-13-18(2)20(16-19)22-17-24/h13-14,16H,3-12,15H2,1-2H3,(H,23,25)

InChIKey

HBPPVBFDVNBDMA-UHFFFAOYSA-N

Compound name

dodecyl N-(3-isocyanato-4-methylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 360.2413 Da
Monoisotopic Mass: 8.3
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]+	361.248576	192.0
[M+Na]+	383.230518	195.4
[M-H]-	359.234024	195.4
[M+NH4]+	378.275123	205.0
[M+K]+	399.204458	191.7
[M+H-H2O]+	343.238560	183.0
[M+HCOO]-	405.239501	216.3
[M+CH3COO]-	419.255151	224.6
[M+Na-2H]-	381.215966	192.3
[M]+	360.24075142	198.7
[M]-	360.24184858	198.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe