CID 154700012

Ns00117727

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=NN2C3=CC=C(C=C3)O

InChI

InChI=1S/C16H15N3O3S/c1-12-2-8-15(9-3-12)23(21,22)18-16-10-11-17-19(16)13-4-6-14(20)7-5-13/h2-11,18,20H,1H3

InChIKey

VESXFLZNMRMCLI-UHFFFAOYSA-N

Compound name

N-[2-(4-hydroxyphenyl)pyrazol-3-yl]-4-methylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.0834 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	330.090676	174.7
[M+Na]+	352.072618	184.1
[M-H]-	328.076124	181.8
[M+NH4]+	347.117223	187.2
[M+K]+	368.046558	178.2
[M+H-H2O]+	312.080660	166.4
[M+HCOO]-	374.081601	191.9
[M+CH3COO]-	388.097251	204.0
[M+Na-2H]-	350.058066	177.8
[M]+	329.08285142	176.9
[M]-	329.08394858	176.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.