CID 15970

2-thiopheneacetic acid

Structural Information

Molecular Formula
C6H6O2S
SMILES
C1=CSC(=C1)CC(=O)O
InChI
InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
InChIKey
SMJRBWINMFUUDS-UHFFFAOYSA-N
Compound name
2-thiophen-2-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

6201
Patents

142.00885 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.016126 127.2
[M+Na]+ 164.998068 135.7
[M-H]- 141.001574 130.1
[M+NH4]+ 160.042673 150.3
[M+K]+ 180.972008 133.9
[M+H-H2O]+ 125.006110 122.5
[M+HCOO]- 187.007051 146.3
[M+CH3COO]- 201.022701 167.6
[M+Na-2H]- 162.983516 129.5
[M]+ 142.00830142 128.7
[M]- 142.00939858 128.7
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