CID 3040984

4-(cyclohexylthio)phenylglyoxal

Structural Information

Molecular Formula
C14H18O3S
SMILES
C1CCC(CC1)SC2=CC=C(C=C2)C(=O)C(O)O
InChI
InChI=1S/C14H18O3S/c15-13(14(16)17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h6-9,11,14,16-17H,1-5H2
InChIKey
SBYIVOJPMIYXRE-UHFFFAOYSA-N
Compound name
1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.09766 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10494 159.8
[M+Na]+ 289.08688 162.9
[M-H]- 265.09038 162.6
[M+NH4]+ 284.13148 174.7
[M+K]+ 305.06082 159.1
[M+H-H2O]+ 249.09492 153.3
[M+HCOO]- 311.09586 170.5
[M+CH3COO]- 325.11151 190.0
[M+Na-2H]- 287.07233 158.5
[M]+ 266.09711 156.0
[M]- 266.09821 156.0
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.