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

literature stripe

Patent stripe

patents stripe