CID 135384691

Schembl20567207

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₄S

SMILES

CCC(C)CCOC(=O)NC1=CC=C(C=C1)S(=O)(=O)N

InChI

InChI=1S/C13H20N2O4S/c1-3-10(2)8-9-19-13(16)15-11-4-6-12(7-5-11)20(14,17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H2,14,17,18)

InChIKey

GRHFMTZUJULHPR-UHFFFAOYSA-N

Compound name

3-methylpentyl N-(4-sulfamoylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 300.11438 Da
Monoisotopic Mass: 2.3
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]+	301.12166	168.6
[M+Na]+	323.10360	175.6
[M+NH4]+	318.14820	173.5
[M+K]+	339.07754	170.6
[M-H]-	299.10710	168.3
[M+Na-2H]-	321.08905	171.3
[M]+	300.11383	169.5
[M]-	300.11493	169.5

Literature stripe

literature stripe

Patent stripe

patents stripe