CID 15842091

Acetochlor oa

Structural Information

Molecular Formula
C14H19NO4
SMILES
CCC1=CC=CC(=C1N(COCC)C(=O)C(=O)O)C
InChI
InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKey
OTKTUNJJKYTOFF-UHFFFAOYSA-N
Compound name
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

12
Patents

265.1314 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 160.8
[M+Na]+ 288.12062 166.8
[M-H]- 264.12412 164.5
[M+NH4]+ 283.16522 177.3
[M+K]+ 304.09456 166.3
[M+H-H2O]+ 248.12866 154.1
[M+HCOO]- 310.12960 183.1
[M+CH3COO]- 324.14525 201.4
[M+Na-2H]- 286.10607 161.7
[M]+ 265.13085 164.9
[M]- 265.13195 164.9
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