CID 89114

21951-34-8

Structural Information

Molecular Formula
C12H14N2O4S
SMILES
CC1=NN(C(=O)C1)C2=CC=C(C=C2)S(=O)(=O)CCO
InChI
InChI=1S/C12H14N2O4S/c1-9-8-12(16)14(13-9)10-2-4-11(5-3-10)19(17,18)7-6-15/h2-5,15H,6-8H2,1H3
InChIKey
HYQYPARBQHUKAB-UHFFFAOYSA-N
Compound name
2-[4-(2-hydroxyethylsulfonyl)phenyl]-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

282.0674 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07468 163.7
[M+Na]+ 305.05662 174.3
[M+NH4]+ 300.10122 169.1
[M+K]+ 321.03056 169.9
[M-H]- 281.06012 163.4
[M+Na-2H]- 303.04207 167.7
[M]+ 282.06685 165.3
[M]- 282.06795 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

patents stripe