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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.95592 163.3
[M+Na]+ 351.93786 176.2
[M-H]- 327.94136 168.7
[M+NH4]+ 346.98246 182.1
[M+K]+ 367.91180 167.1
[M+H-H2O]+ 311.94590 161.1
[M+HCOO]- 373.94684 184.1
[M+CH3COO]- 387.96249 200.9
[M+Na-2H]- 349.92331 165.0
[M]+ 328.94809 190.8
[M]- 328.94919 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.