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
4
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 168.8
[M+Na]+ 336.12399 173.3
[M-H]- 312.12749 172.9
[M+NH4]+ 331.16859 184.6
[M+K]+ 352.09793 169.2
[M+H-H2O]+ 296.13203 163.0
[M+HCOO]- 358.13297 180.2
[M+CH3COO]- 372.14862 203.7
[M+Na-2H]- 334.10944 167.2
[M]+ 313.13422 165.3
[M]- 313.13532 165.3
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.