CID 139595464

Bh 517-t1so2

Structural Information

Molecular Formula
C15H23NO4S
SMILES
CCCC(=N)C1=C(CC(CC1=O)C2CCCS(=O)(=O)C2)O
InChI
InChI=1S/C15H23NO4S/c1-2-4-12(16)15-13(17)7-11(8-14(15)18)10-5-3-6-21(19,20)9-10/h10-11,16-17H,2-9H2,1H3
InChIKey
ISTHBMFBYWKVPJ-UHFFFAOYSA-N
Compound name
2-butanimidoyl-5-(1,1-dioxothian-3-yl)-3-hydroxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

313.13477 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14205 170.6
[M+Na]+ 336.12399 178.5
[M+NH4]+ 331.16859 178.0
[M+K]+ 352.09793 170.2
[M-H]- 312.12749 172.3
[M+Na-2H]- 334.10944 174.6
[M]+ 313.13422 172.4
[M]- 313.13532 172.4
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.