CID 21162539

5-benzylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C12H10O2S
SMILES
C1=CC=C(C=C1)CC2=CC(=CS2)C(=O)O
InChI
InChI=1S/C12H10O2S/c13-12(14)10-7-11(15-8-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14)
InChIKey
AKYDAHAQVOBLED-UHFFFAOYSA-N
Compound name
5-benzylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

218.04015 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.047426 146.9
[M+Na]+ 241.029368 155.3
[M-H]- 217.032874 153.0
[M+NH4]+ 236.073973 167.0
[M+K]+ 257.003308 151.3
[M+H-H2O]+ 201.037410 141.1
[M+HCOO]- 263.038351 165.8
[M+CH3COO]- 277.054001 182.3
[M+Na-2H]- 239.014816 148.1
[M]+ 218.03960142 148.6
[M]- 218.04069858 148.6
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

patents stripe