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
6
Annotation Hits

34
References

50417
Patents

327.18683 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19411 180.5
[M+Na]+ 350.17605 188.0
[M+NH4]+ 345.22065 186.4
[M+K]+ 366.14999 180.5
[M-H]- 326.17955 181.1
[M+Na-2H]- 348.16150 181.5
[M]+ 327.18628 181.8
[M]- 327.18738 181.8
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