CID 9575350

Cethoxydim

Structural Information

Molecular Formula
C16H22ClNO3S
SMILES
CC/C(=N\OC/C=C/Cl)/C1C(=O)CC(CC1=O)C2(CC2)SC
InChI
InChI=1S/C16H22ClNO3S/c1-3-12(18-21-8-4-7-17)15-13(19)9-11(10-14(15)20)16(22-2)5-6-16/h4,7,11,15H,3,5-6,8-10H2,1-2H3/b7-4+,18-12+
InChIKey
GOWZOUKCFCJGML-ZTKKEOLVSA-N
Compound name
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(1-methylsulfanylcyclopropyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

343.1009 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10818 172.8
[M+Na]+ 366.09012 179.5
[M-H]- 342.09362 180.2
[M+NH4]+ 361.13472 185.1
[M+K]+ 382.06406 174.6
[M+H-H2O]+ 326.09816 167.6
[M+HCOO]- 388.09910 183.9
[M+CH3COO]- 402.11475 213.9
[M+Na-2H]- 364.07557 171.6
[M]+ 343.10035 179.5
[M]- 343.10145 179.5
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