CID 20490503

Schembl24694102

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₄S

SMILES

CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)N)OC)N

InChI

InChI=1S/C10H14N2O4S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H2,12,13)

InChIKey

LCUIMXDQQZOHJR-UHFFFAOYSA-N

Compound name

4-amino-5-ethylsulfonyl-2-methoxybenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 258.0674 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]+	259.074676	154.3
[M+Na]+	281.056618	162.3
[M-H]-	257.060124	157.5
[M+NH4]+	276.101223	170.6
[M+K]+	297.030558	159.4
[M+H-H2O]+	241.064660	147.9
[M+HCOO]-	303.065601	172.4
[M+CH3COO]-	317.081251	197.7
[M+Na-2H]-	279.042066	155.4
[M]+	258.06685142	156.5
[M]-	258.06794858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe