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

4
Annotation Hits: 0
References: 0
Patents: 281.14496 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	282.152236	165.4
[M+Na]+	304.134178	168.1
[M-H]-	280.137684	169.2
[M+NH4]+	299.178783	180.5
[M+K]+	320.108118	163.5
[M+H-H2O]+	264.142220	158.6
[M+HCOO]-	326.143161	176.2
[M+CH3COO]-	340.158811	199.8
[M+Na-2H]-	302.119626	162.4
[M]+	281.14441142	159.5
[M]-	281.14550858	159.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.