CID 136295206

119725-74-5

Structural Information

Molecular Formula
C15H23NO2S
SMILES
CCCC(=N)C1=C(CC(CC1=O)C2CCCSC2)O
InChI
InChI=1S/C15H23NO2S/c1-2-4-12(16)15-13(17)7-11(8-14(15)18)10-5-3-6-19-9-10/h10-11,16-17H,2-9H2,1H3
InChIKey
LEQAWQQCGSLLCH-UHFFFAOYSA-N
Compound name
2-butanimidoyl-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

281.14496 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.15224 165.4
[M+Na]+ 304.13418 173.9
[M+NH4]+ 299.17878 173.2
[M+K]+ 320.10812 166.0
[M-H]- 280.13768 168.7
[M+Na-2H]- 302.11963 168.9
[M]+ 281.14441 167.7
[M]- 281.14551 167.7
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.