CID 459223

[4-(3-ethoxycarbonyl-4-hydroxy-pyrazol-1-yl)phenyl]arsonic acid

Structural Information

Molecular Formula
C12H13AsN2O6
SMILES
CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)[As](=O)(O)O
InChI
InChI=1S/C12H13AsN2O6/c1-2-21-12(17)11-10(16)7-15(14-11)9-5-3-8(4-6-9)13(18,19)20/h3-7,16H,2H2,1H3,(H2,18,19,20)
InChIKey
DZUNLPPRCLMJJS-UHFFFAOYSA-N
Compound name
[4-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)phenyl]arsonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.99896 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.00624 173.9
[M+Na]+ 378.98818 181.4
[M-H]- 354.99168 174.6
[M+NH4]+ 374.03278 185.6
[M+K]+ 394.96212 178.5
[M+H-H2O]+ 338.99622 166.1
[M+HCOO]- 400.99716 190.4
[M+CH3COO]- 415.01281 194.6
[M+Na-2H]- 376.97363 175.6
[M]+ 355.99841 175.9
[M]- 355.99951 175.9
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.