CID 19806271

135660-92-3

Structural Information

Molecular Formula
C7H8O3S
SMILES
COC(=O)C(C1=CSC=C1)O
InChI
InChI=1S/C7H8O3S/c1-10-7(9)6(8)5-2-3-11-4-5/h2-4,6,8H,1H3
InChIKey
NZCDRFOXNLBJNR-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-2-thiophen-3-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

172.01941 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02669 135.7
[M+Na]+ 195.00863 143.3
[M-H]- 171.01213 138.5
[M+NH4]+ 190.05323 157.5
[M+K]+ 210.98257 142.2
[M+H-H2O]+ 155.01667 130.7
[M+HCOO]- 217.01761 153.6
[M+CH3COO]- 231.03326 172.8
[M+Na-2H]- 192.99408 136.4
[M]+ 172.01886 138.3
[M]- 172.01996 138.3
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

patents stripe