CID 165833913

En300-1165767

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]+ 213.05800 145.7
[M+Na]+ 235.03994 153.8
[M-H]- 211.04344 152.4
[M+NH4]+ 230.08454 168.5
[M+K]+ 251.01388 152.9
[M+H-H2O]+ 195.04798 142.3
[M+HCOO]- 257.04892 162.7
[M+CH3COO]- 271.06457 179.0
[M+Na-2H]- 233.02539 146.3
[M]+ 212.05017 147.3
[M]- 212.05127 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.