CID 3079453

3-(2-thienyl)-2-isoxazolin-5-ylphosphonic acid

Structural Information

Molecular Formula
C7H8NO4PS
SMILES
C1C(ON=C1C2=CC=CS2)P(=O)(O)O
InChI
InChI=1S/C7H8NO4PS/c9-13(10,11)7-4-5(8-12-7)6-2-1-3-14-6/h1-3,7H,4H2,(H2,9,10,11)
InChIKey
WDSMYWFWSRTOJZ-UHFFFAOYSA-N
Compound name
(3-thiophen-2-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

232.99117 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.99845 145.2
[M+Na]+ 255.98039 153.5
[M-H]- 231.98389 148.5
[M+NH4]+ 251.02499 163.6
[M+K]+ 271.95433 152.9
[M+H-H2O]+ 215.98843 138.2
[M+HCOO]- 277.98937 166.9
[M+CH3COO]- 292.00502 178.8
[M+Na-2H]- 253.96584 144.9
[M]+ 232.99062 147.3
[M]- 232.99172 147.3
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

patents stripe