CID 205854

Phosphorothioic acid, o-(4-bromo-3-isoxazolyl) o,o-diethyl ester

Structural Information

Molecular Formula

C₈H₁₃BrNO₄PS

SMILES

CCOP(=S)(OCC)OC1=NOC(=C1Br)C

InChI

InChI=1S/C8H13BrNO4PS/c1-4-11-15(16,12-5-2)14-8-7(9)6(3)13-10-8/h4-5H2,1-3H3

InChIKey

RSXMDCBZFABGPZ-UHFFFAOYSA-N

Compound name

(4-bromo-5-methyl-1,2-oxazol-3-yl)oxy-diethoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 328.94864 Da
Monoisotopic Mass: 3.7
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]+	329.955916	163.3
[M+Na]+	351.937858	176.2
[M-H]-	327.941364	168.7
[M+NH4]+	346.982463	182.1
[M+K]+	367.911798	167.1
[M+H-H2O]+	311.945900	161.1
[M+HCOO]-	373.946841	184.1
[M+CH3COO]-	387.962491	200.9
[M+Na-2H]-	349.923306	165.0
[M]+	328.94809142	190.8
[M]-	328.94918858	190.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.