CID 3040242

51864-94-9

Structural Information

Molecular Formula

C₁₁H₂₃NO₂

SMILES

CCCC(CCC)C(CC)OC(=O)N

InChI

InChI=1S/C11H23NO2/c1-4-7-9(8-5-2)10(6-3)14-11(12)13/h9-10H,4-8H2,1-3H3,(H2,12,13)

InChIKey

JEBLPNCAYFNVJX-UHFFFAOYSA-N

Compound name

4-propylheptan-3-yl carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 201.17288 Da
Monoisotopic Mass: 3.6
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]+	202.18016	152.8
[M+Na]+	224.16210	156.8
[M-H]-	200.16560	151.9
[M+NH4]+	219.20670	171.5
[M+K]+	240.13604	156.6
[M+H-H2O]+	184.17014	147.1
[M+HCOO]-	246.17108	173.1
[M+CH3COO]-	260.18673	191.4
[M+Na-2H]-	222.14755	152.5
[M]+	201.17233	154.3
[M]-	201.17343	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe