CID 9949221

2-[(z)-n-ethoxy-c-propylcarbonimidoyl]-5-(thian-3-yl)cyclohexane-1,3-dione

Structural Information

Molecular Formula
C17H27NO3S
SMILES
CCC/C(=N/OCC)/C1C(=O)CC(CC1=O)C2CCCSC2
InChI
InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,17H,3-11H2,1-2H3/b18-14-
InChIKey
GOJRHLKLWMSXMB-JXAWBTAJSA-N
Compound name
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(thian-3-yl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.17117 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.178446 177.5
[M+Na]+ 348.160388 179.2
[M-H]- 324.163894 183.3
[M+NH4]+ 343.204993 192.0
[M+K]+ 364.134328 176.3
[M+H-H2O]+ 308.168430 169.7
[M+HCOO]- 370.169371 189.6
[M+CH3COO]- 384.185021 211.8
[M+Na-2H]- 346.145836 173.6
[M]+ 325.17062142 175.2
[M]- 325.17171858 175.2
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

No patent data available for this compound.