CID 3018280

71872-96-3

Structural Information

Molecular Formula
C11H10N2O6S
SMILES
C1C(=NN(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)CC(=O)O
InChI
InChI=1S/C11H10N2O6S/c14-10-5-7(6-11(15)16)12-13(10)8-1-3-9(4-2-8)20(17,18)19/h1-4H,5-6H2,(H,15,16)(H,17,18,19)
InChIKey
BQPLZHXIWFVFRH-UHFFFAOYSA-N
Compound name
2-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.02597 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.033246 162.5
[M+Na]+ 321.015188 171.4
[M-H]- 297.018694 165.0
[M+NH4]+ 316.059793 175.7
[M+K]+ 336.989128 167.9
[M+H-H2O]+ 281.023230 156.2
[M+HCOO]- 343.024171 175.9
[M+CH3COO]- 357.039821 192.0
[M+Na-2H]- 319.000636 163.3
[M]+ 298.02542142 165.3
[M]- 298.02651858 165.3
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.