CID 165714180

En300-1743576

Structural Information

Molecular Formula
C9H10O5S
SMILES
COC(=O)C1=CSC(=C1)C(C(=O)OC)O
InChI
InChI=1S/C9H10O5S/c1-13-8(11)5-3-6(15-4-5)7(10)9(12)14-2/h3-4,7,10H,1-2H3
InChIKey
YGHFWYKATGJDAW-UHFFFAOYSA-N
Compound name
methyl 5-(1-hydroxy-2-methoxy-2-oxoethyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.02489 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.03217 149.2
[M+Na]+ 253.01411 156.5
[M-H]- 229.01761 152.0
[M+NH4]+ 248.05871 168.6
[M+K]+ 268.98805 155.8
[M+H-H2O]+ 213.02215 144.0
[M+HCOO]- 275.02309 166.1
[M+CH3COO]- 289.03874 183.5
[M+Na-2H]- 250.99956 147.7
[M]+ 230.02434 154.4
[M]- 230.02544 154.4
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.