CID 6376139

Bdbm50075317

Structural Information

Molecular Formula
C17H29NO3S
SMILES
CCC/C(=N\OCC)/C1C(=O)CC(CC1=O)CC(C)SCC
InChI
InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,17H,5-11H2,1-4H3/b18-14+
InChIKey
NMHGOXYVOKDNHF-NBVRZTHBSA-N
Compound name
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.18683 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19411 179.3
[M+Na]+ 350.17605 182.4
[M-H]- 326.17955 182.6
[M+NH4]+ 345.22065 194.3
[M+K]+ 366.14999 179.8
[M+H-H2O]+ 310.18409 172.1
[M+HCOO]- 372.18503 193.0
[M+CH3COO]- 386.20068 215.7
[M+Na-2H]- 348.16150 174.4
[M]+ 327.18628 183.2
[M]- 327.18738 183.2
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.