CID 139594809

Dtxsid401028681

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₅S

SMILES

CC1=C(C(=CC=C1)CO)N(CN2C=CC=N2)C(=O)CS(=O)(=O)O

InChI

InChI=1S/C14H17N3O5S/c1-11-4-2-5-12(8-18)14(11)17(10-16-7-3-6-15-16)13(19)9-23(20,21)22/h2-7,18H,8-10H2,1H3,(H,20,21,22)

InChIKey

DUIYKMGMOAQLIN-UHFFFAOYSA-N

Compound name

2-[2-(hydroxymethyl)-6-methyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 339.0889 Da
Monoisotopic Mass: -0.3
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]+	340.096176	175.8
[M+Na]+	362.078118	182.7
[M-H]-	338.081624	179.3
[M+NH4]+	357.122723	187.7
[M+K]+	378.052058	179.7
[M+H-H2O]+	322.086160	168.1
[M+HCOO]-	384.087101	190.8
[M+CH3COO]-	398.102751	205.4
[M+Na-2H]-	360.063566	176.7
[M]+	339.08835142	180.3
[M]-	339.08944858	180.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.