CID 6475931

Schembl9509425

Structural Information

Molecular Formula
C17H26ClNO3S
SMILES
CC/C(=N/OC/C=C/Cl)/C1C(=O)CC(CC1=O)CC(C)SCC
InChI
InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,17H,4-5,8-11H2,1-3H3/b7-6+,19-14-
InChIKey
YWTHVAKOGDVEOS-SUJSHMTESA-N
Compound name
2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

2
Patents

359.1322 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.139476 184.3
[M+Na]+ 382.121418 188.5
[M-H]- 358.124924 187.9
[M+NH4]+ 377.166023 199.0
[M+K]+ 398.095358 183.5
[M+H-H2O]+ 342.129460 178.4
[M+HCOO]- 404.130401 193.9
[M+CH3COO]- 418.146051 217.8
[M+Na-2H]- 380.106866 179.2
[M]+ 359.13165142 189.4
[M]- 359.13274858 189.4
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

No patent data available for this compound.