CID 3079434

(3-naphthyl-2-isoxazolin-5-yl)phosphonic acid

Structural Information

Molecular Formula
C13H12NO4P
SMILES
C1C(ON=C1C2=CC=CC3=CC=CC=C32)P(=O)(O)O
InChI
InChI=1S/C13H12NO4P/c15-19(16,17)13-8-12(14-18-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H,8H2,(H2,15,16,17)
InChIKey
GKZLCOMMWSYYFC-UHFFFAOYSA-N
Compound name
(3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

277.05038 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05766 160.9
[M+Na]+ 300.03960 168.5
[M-H]- 276.04310 164.4
[M+NH4]+ 295.08420 175.9
[M+K]+ 316.01354 166.1
[M+H-H2O]+ 260.04764 151.9
[M+HCOO]- 322.04858 183.7
[M+CH3COO]- 336.06423 191.9
[M+Na-2H]- 298.02505 164.2
[M]+ 277.04983 161.1
[M]- 277.05093 161.1
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