CID 3084236

Ga 3

Structural Information

Molecular Formula

C₉H₂₁O₂PS

SMILES

CCCCOP(=O)(C)SCCCC

InChI

InChI=1S/C9H21O2PS/c1-4-6-8-11-12(3,10)13-9-7-5-2/h4-9H2,1-3H3

InChIKey

OLNWHPYZGKSVEV-UHFFFAOYSA-N

Compound name

1-[butylsulfanyl(methyl)phosphoryl]oxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 707
Patents: 224.09999 Da
Monoisotopic Mass: 2.4
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]+	225.10727	153.2
[M+Na]+	247.08921	159.3
[M-H]-	223.09271	152.1
[M+NH4]+	242.13381	172.9
[M+K]+	263.06315	157.7
[M+H-H2O]+	207.09725	145.6
[M+HCOO]-	269.09819	175.3
[M+CH3COO]-	283.11384	190.6
[M+Na-2H]-	245.07466	152.5
[M]+	224.09944	160.9
[M]-	224.10054	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe