CID 71312480

Metolachlor cga 368208

Structural Information

Molecular Formula

C₁₁H₁₅NO₄S

SMILES

CCC1=CC=CC(=C1NC(=O)CS(=O)(=O)O)C

InChI

InChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16)

InChIKey

QPVPJECIHVSBLZ-UHFFFAOYSA-N

Compound name

2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 257.07217 Da
Monoisotopic Mass: 0.9
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]+	258.079446	154.8
[M+Na]+	280.061388	162.2
[M-H]-	256.064894	157.4
[M+NH4]+	275.105993	171.3
[M+K]+	296.035328	158.9
[M+H-H2O]+	240.069430	148.8
[M+HCOO]-	302.070371	171.6
[M+CH3COO]-	316.086021	192.2
[M+Na-2H]-	278.046836	157.2
[M]+	257.07162142	158.0
[M]-	257.07271858	158.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.