CID 68443944

2h-pyran, 3-heptyltetrahydro-

Structural Information

Molecular Formula

C₁₂H₂₄O

SMILES

CCCCCCCC1CCCOC1

InChI

InChI=1S/C12H24O/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h12H,2-11H2,1H3

InChIKey

IFYWXBHJSBQDSO-UHFFFAOYSA-N

Compound name

3-heptyloxane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7
Patents: 184.18271 Da
Monoisotopic Mass: 4.4
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]+	185.18999	146.8
[M+Na]+	207.17193	149.8
[M-H]-	183.17543	149.3
[M+NH4]+	202.21653	165.2
[M+K]+	223.14587	149.4
[M+H-H2O]+	167.17997	140.6
[M+HCOO]-	229.18091	165.3
[M+CH3COO]-	243.19656	183.5
[M+Na-2H]-	205.15738	151.4
[M]+	184.18216	145.5
[M]-	184.18326	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe