CID 3020696

85409-61-6

Structural Information

Molecular Formula
C13H16N2O5S
SMILES
CC1=NN(C(=O)C1)C2=C(C=CC(=C2)S(=O)(=O)CCO)OC
InChI
InChI=1S/C13H16N2O5S/c1-9-7-13(17)15(14-9)11-8-10(3-4-12(11)20-2)21(18,19)6-5-16/h3-4,8,16H,5-7H2,1-2H3
InChIKey
RXRCCQQVBOVNFJ-UHFFFAOYSA-N
Compound name
2-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.078 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.085276 169.1
[M+Na]+ 335.067218 178.8
[M-H]- 311.070724 173.0
[M+NH4]+ 330.111823 183.1
[M+K]+ 351.041158 175.1
[M+H-H2O]+ 295.075260 162.3
[M+HCOO]- 357.076201 184.0
[M+CH3COO]- 371.091851 199.1
[M+Na-2H]- 333.052666 169.4
[M]+ 312.07745142 174.7
[M]- 312.07854858 174.7
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.