CID 89114

3h-pyrazol-3-one, 2,4-dihydro-2-[4-[(2-hydroxyethyl)sulfonyl]phenyl]-5-methyl-

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
3
Annotation Hits

0
References

7
Patents

282.0674 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.074676 162.3
[M+Na]+ 305.056618 172.0
[M-H]- 281.060124 166.0
[M+NH4]+ 300.101223 177.4
[M+K]+ 321.030558 167.9
[M+H-H2O]+ 265.064660 155.6
[M+HCOO]- 327.065601 177.3
[M+CH3COO]- 341.081251 192.6
[M+Na-2H]- 303.042066 163.3
[M]+ 282.06685142 165.8
[M]- 282.06794858 165.8
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