CID 82364880

3-ethyl-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H10O2S
SMILES
CCC1=C(SC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C11H10O2S/c1-2-7-8-5-3-4-6-9(8)14-10(7)11(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKey
AZVOTTRTPMDKHP-UHFFFAOYSA-N
Compound name
3-ethyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

206.04015 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.047426 141.8
[M+Na]+ 229.029368 152.5
[M-H]- 205.032874 146.3
[M+NH4]+ 224.073973 164.2
[M+K]+ 245.003308 148.6
[M+H-H2O]+ 189.037410 137.3
[M+HCOO]- 251.038351 160.8
[M+CH3COO]- 265.054001 182.0
[M+Na-2H]- 227.014816 144.7
[M]+ 206.03960142 146.5
[M]- 206.04069858 146.5
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