CID 136267257

Sethoxydim sulfoxide

Structural Information

Molecular Formula
C17H29NO4S
SMILES
CCCC(=NOCC)C1=C(CC(CC1=O)CC(C)S(=O)CC)O
InChI
InChI=1S/C17H29NO4S/c1-5-8-14(18-22-6-2)17-15(19)10-13(11-16(17)20)9-12(4)23(21)7-3/h12-13,19H,5-11H2,1-4H3
InChIKey
JSINUQQVQZIIPI-UHFFFAOYSA-N
Compound name
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

343.18173 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.189006 181.7
[M+Na]+ 366.170948 184.8
[M-H]- 342.174454 183.9
[M+NH4]+ 361.215553 195.2
[M+K]+ 382.144888 182.2
[M+H-H2O]+ 326.178990 174.5
[M+HCOO]- 388.179931 194.5
[M+CH3COO]- 402.195581 215.9
[M+Na-2H]- 364.156396 176.3
[M]+ 343.18118142 185.9
[M]- 343.18227858 185.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe