CID 298611

6007-77-8

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

CC1=CC(=C(S1)C)C(=O)CCC(=O)O

InChI

InChI=1S/C10H12O3S/c1-6-5-8(7(2)14-6)9(11)3-4-10(12)13/h5H,3-4H2,1-2H3,(H,12,13)

InChIKey

KGHDSIBUTCYURM-UHFFFAOYSA-N

Compound name

4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.05072 Da
Monoisotopic Mass: 1.5
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]+	213.05800	146.1
[M+Na]+	235.03994	154.3
[M-H]-	211.04344	149.0
[M+NH4]+	230.08454	166.7
[M+K]+	251.01388	151.8
[M+H-H2O]+	195.04798	141.2
[M+HCOO]-	257.04892	163.1
[M+CH3COO]-	271.06457	183.9
[M+Na-2H]-	233.02539	144.2
[M]+	212.05017	149.9
[M]-	212.05127	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe