CID 53898758

Unii-1t3ira49yr

Structural Information

Molecular Formula

C₁₄H₂₁N₃O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCC(CC2)O

InChI

InChI=1S/C14H21N3O4S/c1-11-4-6-13(7-5-11)22(20,21)16-14(19)15-17-9-2-3-12(18)8-10-17/h4-7,12,18H,2-3,8-10H2,1H3,(H2,15,16,19)

InChIKey

HVPVTQSCBZIEEA-UHFFFAOYSA-N

Compound name

1-(4-hydroxyazepan-1-yl)-3-(4-methylphenyl)sulfonylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.12527 Da
Monoisotopic Mass: 0.4
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	174.3
[M+Na]+	350.114488	175.8
[M-H]-	326.117994	178.4
[M+NH4]+	345.159093	184.6
[M+K]+	366.088428	178.3
[M+H-H2O]+	310.122530	166.1
[M+HCOO]-	372.123471	186.6
[M+CH3COO]-	386.139121	205.9
[M+Na-2H]-	348.099936	175.4
[M]+	327.12472142	168.4
[M]-	327.12581858	168.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.