CID 6475931

2-[(z)-n-[(e)-3-chloroprop-2-enoxy]-c-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione

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

0
References

0
Patents

359.1322 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.13948 184.3
[M+Na]+ 382.12142 188.5
[M-H]- 358.12492 187.9
[M+NH4]+ 377.16602 199.0
[M+K]+ 398.09536 183.5
[M+H-H2O]+ 342.12946 178.4
[M+HCOO]- 404.13040 193.9
[M+CH3COO]- 418.14605 217.8
[M+Na-2H]- 380.10687 179.2
[M]+ 359.13165 189.4
[M]- 359.13275 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.