CID 199658

4684-89-3

Structural Information

Molecular Formula
C13H17N3O4S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)S(=O)(=O)NCCO
InChI
InChI=1S/C13H17N3O4S/c1-10-12(21(19,20)14-8-9-17)13(18)16(15(10)2)11-6-4-3-5-7-11/h3-7,14,17H,8-9H2,1-2H3
InChIKey
KJNZJZBBTWEVNK-UHFFFAOYSA-N
Compound name
N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.09396 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10124 169.6
[M+Na]+ 334.08318 179.6
[M-H]- 310.08668 173.8
[M+NH4]+ 329.12778 183.5
[M+K]+ 350.05712 174.9
[M+H-H2O]+ 294.09122 162.4
[M+HCOO]- 356.09216 186.6
[M+CH3COO]- 370.10781 201.8
[M+Na-2H]- 332.06863 171.1
[M]+ 311.09341 174.4
[M]- 311.09451 174.4
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.