CID 6426849

Metolachlor esa

Structural Information

Molecular Formula
C15H23NO5S
SMILES
CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C
InChI
InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
InChIKey
CIGKZVUEZXGYSV-UHFFFAOYSA-N
Compound name
2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

26
Patents

329.1297 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13698 174.4
[M+Na]+ 352.11892 179.6
[M-H]- 328.12242 177.7
[M+NH4]+ 347.16352 188.4
[M+K]+ 368.09286 178.2
[M+H-H2O]+ 312.12696 167.5
[M+HCOO]- 374.12790 189.5
[M+CH3COO]- 388.14355 210.5
[M+Na-2H]- 350.10437 173.6
[M]+ 329.12915 181.2
[M]- 329.13025 181.2
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