CID 365361

Nsc632946

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₄S

SMILES

CCCC(C1=CN(N=N1)C2=CC(=CC=C2)S(=O)(=O)O)O

InChI

InChI=1S/C12H15N3O4S/c1-2-4-12(16)11-8-15(14-13-11)9-5-3-6-10(7-9)20(17,18)19/h3,5-8,12,16H,2,4H2,1H3,(H,17,18,19)

InChIKey

BTIYETNSPANMHR-UHFFFAOYSA-N

Compound name

3-[4-(1-hydroxybutyl)triazol-1-yl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.07834 Da
Monoisotopic Mass: 0.5
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]+	298.085616	166.0
[M+Na]+	320.067558	174.7
[M-H]-	296.071064	167.1
[M+NH4]+	315.112163	178.2
[M+K]+	336.041498	170.5
[M+H-H2O]+	280.075600	158.6
[M+HCOO]-	342.076541	178.5
[M+CH3COO]-	356.092191	193.2
[M+Na-2H]-	318.053006	167.2
[M]+	297.07779142	169.1
[M]-	297.07888858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.