CID 534451

53229-41-7

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

CC(C)CCC1CO1

InChI

InChI=1S/C7H14O/c1-6(2)3-4-7-5-8-7/h6-7H,3-5H2,1-2H3

InChIKey

XXVUOMFVRJIVLH-UHFFFAOYSA-N

Compound name

2-(3-methylbutyl)oxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 448
Patents: 114.10446 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]+	115.111736	124.5
[M+Na]+	137.093678	133.2
[M-H]-	113.097184	130.0
[M+NH4]+	132.138283	141.4
[M+K]+	153.067618	133.6
[M+H-H2O]+	97.101720	118.7
[M+HCOO]-	159.102661	146.7
[M+CH3COO]-	173.118311	175.1
[M+Na-2H]-	135.079126	131.7
[M]+	114.10391142	128.8
[M]-	114.10500858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe