CID 4204158

478250-25-8

Structural Information

Molecular Formula
C10H10N2O5S
SMILES
CC1=NN(C(=O)C1(O)S(=O)(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C10H10N2O5S/c1-7-10(14,18(15,16)17)9(13)12(11-7)8-5-3-2-4-6-8/h2-6,14H,1H3,(H,15,16,17)
InChIKey
GFUNHOJTYIXWDD-UHFFFAOYSA-N
Compound name
4-hydroxy-3-methyl-5-oxo-1-phenylpyrazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

270.03104 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03832 155.6
[M+Na]+ 293.02026 166.2
[M-H]- 269.02376 158.4
[M+NH4]+ 288.06486 172.3
[M+K]+ 308.99420 162.7
[M+H-H2O]+ 253.02830 150.3
[M+HCOO]- 315.02924 169.9
[M+CH3COO]- 329.04489 186.1
[M+Na-2H]- 291.00571 159.2
[M]+ 270.03049 158.4
[M]- 270.03159 158.4
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