CID 11259

Metahexamide

Structural Information

Molecular Formula

C₁₄H₂₁N₃O₃S

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2)N

InChI

InChI=1S/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18)

InChIKey

XXYTXQGCRQLRHA-UHFFFAOYSA-N

Compound name

1-(3-amino-4-methylphenyl)sulfonyl-3-cyclohexylurea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 44
References: 1173
Patents: 311.13037 Da
Monoisotopic Mass: 2.2
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]+	312.137646	168.8
[M+Na]+	334.119588	172.2
[M-H]-	310.123094	173.9
[M+NH4]+	329.164193	182.3
[M+K]+	350.093528	168.4
[M+H-H2O]+	294.127630	161.1
[M+HCOO]-	356.128571	184.5
[M+CH3COO]-	370.144221	207.8
[M+Na-2H]-	332.105036	170.6
[M]+	311.12982142	164.4
[M]-	311.13091858	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe