CID 94041

58414-52-1

Structural Information

Molecular Formula
C7H8O2S
SMILES
COC(=O)CC1=CSC=C1
InChI
InChI=1S/C7H8O2S/c1-9-7(8)4-6-2-3-10-5-6/h2-3,5H,4H2,1H3
InChIKey
RZGRWVULDSXQSM-UHFFFAOYSA-N
Compound name
methyl 2-thiophen-3-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

219
Patents

156.0245 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.031776 131.5
[M+Na]+ 179.013718 140.1
[M-H]- 155.017224 135.7
[M+NH4]+ 174.058323 154.9
[M+K]+ 194.987658 139.0
[M+H-H2O]+ 139.021760 126.5
[M+HCOO]- 201.022701 151.8
[M+CH3COO]- 215.038351 172.6
[M+Na-2H]- 176.999166 133.7
[M]+ 156.02395142 135.2
[M]- 156.02504858 135.2
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.