CID 139595765

Bh 517-t1so

Structural Information

Molecular Formula
C15H23NO3S
SMILES
CCCC(=N)C1=C(CC(CC1=O)C2CCCS(=O)C2)O
InChI
InChI=1S/C15H23NO3S/c1-2-4-12(16)15-13(17)7-11(8-14(15)18)10-5-3-6-20(19)9-10/h10-11,16-17H,2-9H2,1H3
InChIKey
KLBKPSHYURKCMK-UHFFFAOYSA-N
Compound name
2-butanimidoyl-3-hydroxy-5-(1-oxothian-3-yl)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

297.13986 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14714 168.2
[M+Na]+ 320.12908 176.6
[M+NH4]+ 315.17368 175.1
[M+K]+ 336.10302 169.4
[M-H]- 296.13258 170.8
[M+Na-2H]- 318.11453 170.9
[M]+ 297.13931 170.2
[M]- 297.14041 170.2
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.