CID 165843755

3-hydroxy-3-(4-methylthiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C8H10O3S
SMILES
CC1=CSC(=C1)C(CC(=O)O)O
InChI
InChI=1S/C8H10O3S/c1-5-2-7(12-4-5)6(9)3-8(10)11/h2,4,6,9H,3H2,1H3,(H,10,11)
InChIKey
FIQHZMJYLSHWML-UHFFFAOYSA-N
Compound name
3-hydroxy-3-(4-methylthiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.03506 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.04234 139.8
[M+Na]+ 209.02428 148.4
[M+NH4]+ 204.06888 147.2
[M+K]+ 224.99822 144.7
[M-H]- 185.02778 139.2
[M+Na-2H]- 207.00973 142.3
[M]+ 186.03451 141.0
[M]- 186.03561 141.0
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.