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
4
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 167.7
[M+Na]+ 320.12908 171.3
[M-H]- 296.13258 171.8
[M+NH4]+ 315.17368 182.3
[M+K]+ 336.10302 166.8
[M+H-H2O]+ 280.13712 161.0
[M+HCOO]- 342.13806 178.8
[M+CH3COO]- 356.15371 202.6
[M+Na-2H]- 318.11453 164.2
[M]+ 297.13931 163.0
[M]- 297.14041 163.0
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.