CID 510678

Benzenebutanoic acid, 2-(cyclohexylthio)-a,g-dioxo-

Structural Information

Molecular Formula
C16H18O4S
SMILES
C1CCC(CC1)SC2=CC=CC=C2C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H18O4S/c17-13(10-14(18)16(19)20)12-8-4-5-9-15(12)21-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,19,20)
InChIKey
HAEYLGOZOPIWIX-UHFFFAOYSA-N
Compound name
4-(2-cyclohexylsulfanylphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0926 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09988 169.7
[M+Na]+ 329.08182 172.4
[M-H]- 305.08532 173.6
[M+NH4]+ 324.12642 183.3
[M+K]+ 345.05576 169.0
[M+H-H2O]+ 289.08986 162.6
[M+HCOO]- 351.09080 180.8
[M+CH3COO]- 365.10645 199.8
[M+Na-2H]- 327.06727 167.0
[M]+ 306.09205 167.9
[M]- 306.09315 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.