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
5
Annotation Hits

0
References

39
Patents

315.11404 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12132 172.0
[M+Na]+ 338.10326 180.3
[M+NH4]+ 333.14786 176.9
[M+K]+ 354.07720 175.2
[M-H]- 314.10676 171.2
[M+Na-2H]- 336.08871 174.7
[M]+ 315.11349 173.1
[M]- 315.11459 173.1
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