CID 20514321

2-pentyl-4-propyl-1,3-oxathiane

Structural Information

Molecular Formula

C₁₂H₂₄OS

SMILES

CCCCCC1OCCC(S1)CCC

InChI

InChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3

InChIKey

PBRQZDFWTQLQRQ-UHFFFAOYSA-N

Compound name

2-pentyl-4-propyl-1,3-oxathiane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 72
Patents: 216.15479 Da
Monoisotopic Mass: 4.7
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]+	217.16207	151.2
[M+Na]+	239.14401	155.4
[M-H]-	215.14751	154.3
[M+NH4]+	234.18861	169.3
[M+K]+	255.11795	154.1
[M+H-H2O]+	199.15205	145.2
[M+HCOO]-	261.15299	164.7
[M+CH3COO]-	275.16864	188.4
[M+Na-2H]-	237.12946	152.0
[M]+	216.15424	152.5
[M]-	216.15534	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe