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]+ 219.04743 146.9
[M+Na]+ 241.02937 155.3
[M-H]- 217.03287 153.0
[M+NH4]+ 236.07397 167.0
[M+K]+ 257.00331 151.3
[M+H-H2O]+ 201.03741 141.1
[M+HCOO]- 263.03835 165.8
[M+CH3COO]- 277.05400 182.3
[M+Na-2H]- 239.01482 148.1
[M]+ 218.03960 148.6
[M]- 218.04070 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