CID 6426848

Acetochlor esa

Structural Information

Molecular Formula
C14H21NO5S
SMILES
CCC1=CC=CC(=C1N(COCC)C(=O)CS(=O)(=O)O)C
InChI
InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)
InChIKey
HXAIQOCRALNGKB-UHFFFAOYSA-N
Compound name
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

18
Patents

315.11404 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.