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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.15224 165.4
[M+Na]+ 304.13418 168.1
[M-H]- 280.13768 169.2
[M+NH4]+ 299.17878 180.5
[M+K]+ 320.10812 163.5
[M+H-H2O]+ 264.14222 158.6
[M+HCOO]- 326.14316 176.2
[M+CH3COO]- 340.15881 199.8
[M+Na-2H]- 302.11963 162.4
[M]+ 281.14441 159.5
[M]- 281.14551 159.5
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.