CID 106978

67939-25-7

Structural Information

Molecular Formula
C11H10N2O6S
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)CC(=N2)C(=O)O
InChI
InChI=1S/C11H10N2O6S/c1-6-4-7(20(17,18)19)2-3-9(6)13-10(14)5-8(12-13)11(15)16/h2-4H,5H2,1H3,(H,15,16)(H,17,18,19)
InChIKey
WPBFQWYLRKBVCE-UHFFFAOYSA-N
Compound name
1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

298.02597 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.03325 164.7
[M+Na]+ 321.01519 173.9
[M+NH4]+ 316.05979 168.3
[M+K]+ 336.98913 172.3
[M-H]- 297.01869 162.5
[M+Na-2H]- 319.00064 166.9
[M]+ 298.02542 165.3
[M]- 298.02652 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

literature stripe

Patent stripe

patents stripe