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

14
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

literature stripe

Patent stripe

patents stripe