CID 3079439

3-benzyl-2-isoxazolin-5-ylphosphonic acid

Structural Information

Molecular Formula
C10H12NO4P
SMILES
C1C(ON=C1CC2=CC=CC=C2)P(=O)(O)O
InChI
InChI=1S/C10H12NO4P/c12-16(13,14)10-7-9(11-15-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H2,12,13,14)
InChIKey
BWBGRMFFPIKFRF-UHFFFAOYSA-N
Compound name
(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

241.0504 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05768 152.4
[M+Na]+ 264.03962 159.1
[M-H]- 240.04312 154.7
[M+NH4]+ 259.08422 167.8
[M+K]+ 280.01356 157.8
[M+H-H2O]+ 224.04766 143.6
[M+HCOO]- 286.04860 176.5
[M+CH3COO]- 300.06425 183.8
[M+Na-2H]- 262.02507 155.3
[M]+ 241.04985 152.5
[M]- 241.05095 152.5
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