CID 3079451

3-(4-dimethylaminophenyl)-2-isoxazolin-5-ylphosphonic acid hydrobromide

Structural Information

Molecular Formula
C11H15N2O4P
SMILES
CN(C)C1=CC=C(C=C1)C2=NOC(C2)P(=O)(O)O
InChI
InChI=1S/C11H15N2O4P/c1-13(2)9-5-3-8(4-6-9)10-7-11(17-12-10)18(14,15)16/h3-6,11H,7H2,1-2H3,(H2,14,15,16)
InChIKey
ZMQGUVAQDZDEKM-UHFFFAOYSA-N
Compound name
[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

270.07693 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08421 159.8
[M+Na]+ 293.06615 166.1
[M-H]- 269.06965 163.8
[M+NH4]+ 288.11075 174.5
[M+K]+ 309.04009 166.1
[M+H-H2O]+ 253.07419 150.5
[M+HCOO]- 315.07513 185.1
[M+CH3COO]- 329.09078 196.5
[M+Na-2H]- 291.05160 161.4
[M]+ 270.07638 161.2
[M]- 270.07748 161.2
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