CID 117242

25451-56-3

Structural Information

Molecular Formula

C₉H₁₉NO₃

SMILES

CCCCC(C)(CO)COC(=O)N

InChI

InChI=1S/C9H19NO3/c1-3-4-5-9(2,6-11)7-13-8(10)12/h11H,3-7H2,1-2H3,(H2,10,12)

InChIKey

FEMYUNCOXYVXAB-UHFFFAOYSA-N

Compound name

[2-(hydroxymethyl)-2-methylhexyl] carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.13649 Da
Monoisotopic Mass: 1.5
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]+	190.14377	145.5
[M+Na]+	212.12571	150.7
[M-H]-	188.12921	143.6
[M+NH4]+	207.17031	164.1
[M+K]+	228.09965	150.0
[M+H-H2O]+	172.13375	140.6
[M+HCOO]-	234.13469	165.6
[M+CH3COO]-	248.15034	183.3
[M+Na-2H]-	210.11116	149.1
[M]+	189.13594	146.6
[M]-	189.13704	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe