CID 3008238

3-[6-(2-hydroxyethoxymethyl)-2-methyl-3,5-dioxo-cyclohexen-1-yl]sulfanylbenzonitrile

Structural Information

Molecular Formula
C17H17NO4S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC(=C2)C#N
InChI
InChI=1S/C17H17NO4S/c1-11-15(20)8-16(21)14(10-22-6-5-19)17(11)23-13-4-2-3-12(7-13)9-18/h2-4,7,14,19H,5-6,8,10H2,1H3
InChIKey
LZCUPQMRDXCGAH-UHFFFAOYSA-N
Compound name
3-[6-(2-hydroxyethoxymethyl)-2-methyl-3,5-dioxocyclohexen-1-yl]sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.08783 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09511 178.2
[M+Na]+ 354.07705 188.1
[M-H]- 330.08055 183.3
[M+NH4]+ 349.12165 191.0
[M+K]+ 370.05099 182.5
[M+H-H2O]+ 314.08509 165.1
[M+HCOO]- 376.08603 190.3
[M+CH3COO]- 390.10168 216.2
[M+Na-2H]- 352.06250 176.6
[M]+ 331.08728 176.7
[M]- 331.08838 176.7
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.