CID 135491830

Sethoxydim

Structural Information

Molecular Formula
C17H29NO3S
SMILES
CCC/C(=N\OCC)/C1=C(CC(CC1=O)CC(C)SCC)O
InChI
InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+
InChIKey
CSPPKDPQLUUTND-NBVRZTHBSA-N
Compound name
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

34
References

58171
Patents

327.18683 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.194106 179.6
[M+Na]+ 350.176048 182.9
[M-H]- 326.179554 181.8
[M+NH4]+ 345.220653 194.0
[M+K]+ 366.149988 179.8
[M+H-H2O]+ 310.184090 172.4
[M+HCOO]- 372.185031 193.0
[M+CH3COO]- 386.200681 213.6
[M+Na-2H]- 348.161496 175.1
[M]+ 327.18628142 183.6
[M]- 327.18737858 183.6
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