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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05800 148.0
[M+Na]+ 235.03994 157.2
[M+NH4]+ 230.08454 155.1
[M+K]+ 251.01388 152.7
[M-H]- 211.04344 147.7
[M+Na-2H]- 233.02539 150.2
[M]+ 212.05017 149.4
[M]- 212.05127 149.4
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.