CID 129871684

1-(phosphonomethyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C5H7N2O5P
SMILES
C1=CN(N=C1C(=O)O)CP(=O)(O)O
InChI
InChI=1S/C5H7N2O5P/c8-5(9)4-1-2-7(6-4)3-13(10,11)12/h1-2H,3H2,(H,8,9)(H2,10,11,12)
InChIKey
DOYAVRBGLCVCRZ-UHFFFAOYSA-N
Compound name
1-(phosphonomethyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.00926 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.01654 140.7
[M+Na]+ 228.99848 148.4
[M-H]- 205.00198 137.1
[M+NH4]+ 224.04308 156.9
[M+K]+ 244.97242 147.5
[M+H-H2O]+ 189.00652 132.6
[M+HCOO]- 251.00746 163.9
[M+CH3COO]- 265.02311 175.1
[M+Na-2H]- 226.98393 142.7
[M]+ 206.00871 141.1
[M]- 206.00981 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.