CID 115236

Alachlor esa

Structural Information

Molecular Formula

C₁₄H₂₁NO₅S

SMILES

CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CS(=O)(=O)O

InChI

InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)

InChIKey

UTCJUUGCHWHUNI-UHFFFAOYSA-N

Compound name

2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 39
Patents: 315.11404 Da
Monoisotopic Mass: 1.8
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]+	316.12132	170.5
[M+Na]+	338.10326	176.5
[M-H]-	314.10676	174.0
[M+NH4]+	333.14786	185.2
[M+K]+	354.07720	174.7
[M+H-H2O]+	298.11130	163.6
[M+HCOO]-	360.11224	187.0
[M+CH3COO]-	374.12789	206.6
[M+Na-2H]-	336.08871	171.2
[M]+	315.11349	177.5
[M]-	315.11459	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe