CID 3040872

4-laurylthiophenylglyoxal

Structural Information

Molecular Formula
C20H32O3S
SMILES
CCCCCCCCCCCCSC1=CC=C(C=C1)C(=O)C(O)O
InChI
InChI=1S/C20H32O3S/c1-2-3-4-5-6-7-8-9-10-11-16-24-18-14-12-17(13-15-18)19(21)20(22)23/h12-15,20,22-23H,2-11,16H2,1H3
InChIKey
XITHMHYINXFXJY-UHFFFAOYSA-N
Compound name
1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.2072 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21448 188.7
[M+Na]+ 375.19642 190.7
[M-H]- 351.19992 187.6
[M+NH4]+ 370.24102 200.6
[M+K]+ 391.17036 185.3
[M+H-H2O]+ 335.20446 181.1
[M+HCOO]- 397.20540 200.0
[M+CH3COO]- 411.22105 210.7
[M+Na-2H]- 373.18187 184.3
[M]+ 352.20665 193.6
[M]- 352.20775 193.6
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.