CID 165833913

2-(5-methylthiophen-2-yl)oxolane-2-carboxylic acid

Structural Information

Molecular Formula
C10H12O3S
SMILES
CC1=CC=C(S1)C2(CCCO2)C(=O)O
InChI
InChI=1S/C10H12O3S/c1-7-3-4-8(14-7)10(9(11)12)5-2-6-13-10/h3-4H,2,5-6H2,1H3,(H,11,12)
InChIKey
NFOAOUBIDBVCBW-UHFFFAOYSA-N
Compound name
2-(5-methylthiophen-2-yl)oxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.05072 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.057996 145.7
[M+Na]+ 235.039938 153.8
[M-H]- 211.043444 152.4
[M+NH4]+ 230.084543 168.5
[M+K]+ 251.013878 152.9
[M+H-H2O]+ 195.047980 142.3
[M+HCOO]- 257.048921 162.7
[M+CH3COO]- 271.064571 179.0
[M+Na-2H]- 233.025386 146.3
[M]+ 212.05017142 147.3
[M]- 212.05126858 147.3
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.