CID 3008280

4-cyclohexene-1,3-dione, 4-ethynyl-6-[(2-hydroxyethoxy)methyl]-5-(phenylthio)-

Structural Information

Molecular Formula
C17H16O4S
SMILES
C#CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C17H16O4S/c1-2-13-15(19)10-16(20)14(11-21-9-8-18)17(13)22-12-6-4-3-5-7-12/h1,3-7,14,18H,8-11H2
InChIKey
BUXSOINLRUAPEB-UHFFFAOYSA-N
Compound name
4-ethynyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.07693 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08421 175.1
[M+Na]+ 339.06615 185.1
[M-H]- 315.06965 179.0
[M+NH4]+ 334.11075 188.1
[M+K]+ 355.04009 178.5
[M+H-H2O]+ 299.07419 162.6
[M+HCOO]- 361.07513 185.3
[M+CH3COO]- 375.09078 208.4
[M+Na-2H]- 337.05160 173.3
[M]+ 316.07638 172.5
[M]- 316.07748 172.5
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.