CID 16212221

Propachlor esa

Structural Information

Molecular Formula

C₁₁H₁₅NO₄S

SMILES

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

InChI

InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)

InChIKey

BFSZJLBDHMMCAH-UHFFFAOYSA-N

Compound name

2-oxo-2-(N-propan-2-ylanilino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 2
Patents: 257.07217 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]+	258.079446	155.3
[M+Na]+	280.061388	160.9
[M-H]-	256.064894	158.8
[M+NH4]+	275.105993	171.8
[M+K]+	296.035328	159.6
[M+H-H2O]+	240.069430	148.9
[M+HCOO]-	302.070371	171.6
[M+CH3COO]-	316.086021	193.9
[M+Na-2H]-	278.046836	157.3
[M]+	257.07162142	158.4
[M]-	257.07271858	158.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.