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
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 162.3
[M+Na]+ 305.05662 172.0
[M-H]- 281.06012 166.0
[M+NH4]+ 300.10122 177.4
[M+K]+ 321.03056 167.9
[M+H-H2O]+ 265.06466 155.6
[M+HCOO]- 327.06560 177.3
[M+CH3COO]- 341.08125 192.6
[M+Na-2H]- 303.04207 163.3
[M]+ 282.06685 165.8
[M]- 282.06795 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