CID 9588859

1h-pyrazole-4-carboxylic acid, 3-((((4-cyanophenyl)methylene)hydrazino)sulfonyl)-, ethyl ester

Structural Information

Molecular Formula

C₁₄H₁₃N₅O₄S

SMILES

CCOC(=O)C1=C(NN=C1)S(=O)(=O)N/N=C/C2=CC=C(C=C2)C#N

InChI

InChI=1S/C14H13N5O4S/c1-2-23-14(20)12-9-16-18-13(12)24(21,22)19-17-8-11-5-3-10(7-15)4-6-11/h3-6,8-9,19H,2H2,1H3,(H,16,18)/b17-8+

InChIKey

GOZJQBZVLYOXNB-CAOOACKPSA-N

Compound name

ethyl 5-[[(E)-(4-cyanophenyl)methylideneamino]sulfamoyl]-1H-pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 347.06882 Da
Monoisotopic Mass: 1.1
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]+	348.076096	187.1
[M+Na]+	370.058038	195.5
[M-H]-	346.061544	190.2
[M+NH4]+	365.102643	197.1
[M+K]+	386.031978	191.7
[M+H-H2O]+	330.066080	171.3
[M+HCOO]-	392.067021	201.2
[M+CH3COO]-	406.082671	219.0
[M+Na-2H]-	368.043486	188.3
[M]+	347.06827142	184.6
[M]-	347.06936858	184.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.