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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	255.104946	158.1
[M+Na]+	277.086888	162.9
[M-H]-	253.090394	158.6
[M+NH4]+	272.131493	174.0
[M+K]+	293.060828	159.7
[M+H-H2O]+	237.094930	152.1
[M+HCOO]-	299.095871	170.7
[M+CH3COO]-	313.111521	190.9
[M+Na-2H]-	275.072336	156.1
[M]+	254.09712142	159.9
[M]-	254.09821858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.