CID 106354

68003-42-9

Structural Information

Molecular Formula
C12H15N3O4S
SMILES
CC1=NN(C(=O)C1)C2=CC(=CC=C2)S(=O)(=O)NCCO
InChI
InChI=1S/C12H15N3O4S/c1-9-7-12(17)15(14-9)10-3-2-4-11(8-10)20(18,19)13-5-6-16/h2-4,8,13,16H,5-7H2,1H3
InChIKey
NYCFXTHZFLCNSY-UHFFFAOYSA-N
Compound name
N-(2-hydroxyethyl)-3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.07834 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.085616 165.7
[M+Na]+ 320.067558 174.3
[M-H]- 296.071064 169.3
[M+NH4]+ 315.112163 179.7
[M+K]+ 336.041498 170.1
[M+H-H2O]+ 280.075600 158.5
[M+HCOO]- 342.076541 181.7
[M+CH3COO]- 356.092191 197.8
[M+Na-2H]- 318.053006 167.6
[M]+ 297.07779142 168.4
[M]- 297.07888858 168.4
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

No patent data available for this compound.