CID 91800178

4-demethyl-4-(hydroxymethyl)tolazamide

Structural Information

Molecular Formula

C₁₄H₂₁N₃O₄S

SMILES

C1CCCN(CC1)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)CO

InChI

InChI=1S/C14H21N3O4S/c18-11-12-5-7-13(8-6-12)22(20,21)16-14(19)15-17-9-3-1-2-4-10-17/h5-8,18H,1-4,9-11H2,(H2,15,16,19)

InChIKey

QMQDCPLIWVLTAU-UHFFFAOYSA-N

Compound name

1-(azepan-1-yl)-3-[4-(hydroxymethyl)phenyl]sulfonylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.12527 Da
Monoisotopic Mass: 0.2
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]+	328.132546	174.1
[M+Na]+	350.114488	174.8
[M-H]-	326.117994	177.8
[M+NH4]+	345.159093	184.1
[M+K]+	366.088428	177.2
[M+H-H2O]+	310.122530	165.7
[M+HCOO]-	372.123471	186.4
[M+CH3COO]-	386.139121	204.7
[M+Na-2H]-	348.099936	175.9
[M]+	327.12472142	167.8
[M]-	327.12581858	167.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.