CID 3040871

4-isopentylthiophenylglyoxal

Structural Information

Molecular Formula
C13H18O3S
SMILES
CC(C)CCSC1=CC=C(C=C1)C(=O)C(O)O
InChI
InChI=1S/C13H18O3S/c1-9(2)7-8-17-11-5-3-10(4-6-11)12(14)13(15)16/h3-6,9,13,15-16H,7-8H2,1-2H3
InChIKey
NJSYWZXMXREHIJ-UHFFFAOYSA-N
Compound name
2,2-dihydroxy-1-[4-(3-methylbutylsulfanyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.09767 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10495 158.1
[M+Na]+ 277.08689 162.9
[M-H]- 253.09039 158.6
[M+NH4]+ 272.13149 174.0
[M+K]+ 293.06083 159.7
[M+H-H2O]+ 237.09493 152.1
[M+HCOO]- 299.09587 170.7
[M+CH3COO]- 313.11152 190.9
[M+Na-2H]- 275.07234 156.1
[M]+ 254.09712 159.9
[M]- 254.09822 159.9
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.