CID 117245

25462-14-0

Structural Information

Molecular Formula

C₁₁H₂₃NO₃

SMILES

CCCC(C)(CO)COC(=O)NCCC

InChI

InChI=1S/C11H23NO3/c1-4-6-11(3,8-13)9-15-10(14)12-7-5-2/h13H,4-9H2,1-3H3,(H,12,14)

InChIKey

XNUDZCVMVQKWCS-UHFFFAOYSA-N

Compound name

[2-(hydroxymethyl)-2-methylpentyl] N-propylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 217.1678 Da
Monoisotopic Mass: 2.2
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]+	218.17508	154.5
[M+Na]+	240.15702	158.9
[M-H]-	216.16052	152.8
[M+NH4]+	235.20162	172.3
[M+K]+	256.13096	158.2
[M+H-H2O]+	200.16506	149.3
[M+HCOO]-	262.16600	174.6
[M+CH3COO]-	276.18165	189.4
[M+Na-2H]-	238.14247	158.1
[M]+	217.16725	157.3
[M]-	217.16835	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe