CID 23404

3-thiopheneacetic acid

Structural Information

Molecular Formula
C6H6O2S
SMILES
C1=CSC=C1CC(=O)O
InChI
InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)
InChIKey
RCNOGGGBSSVMAS-UHFFFAOYSA-N
Compound name
2-thiophen-3-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

2742
Patents

142.00885 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.01613 127.2
[M+Na]+ 164.99807 135.7
[M-H]- 141.00157 130.1
[M+NH4]+ 160.04267 150.3
[M+K]+ 180.97201 133.9
[M+H-H2O]+ 125.00611 122.5
[M+HCOO]- 187.00705 146.3
[M+CH3COO]- 201.02270 167.6
[M+Na-2H]- 162.98352 129.5
[M]+ 142.00830 128.7
[M]- 142.00940 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