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

10
Patents

206.04015 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04743 142.2
[M+Na]+ 229.02937 155.0
[M+NH4]+ 224.07397 151.6
[M+K]+ 245.00331 148.4
[M-H]- 205.03287 144.4
[M+Na-2H]- 227.01482 147.7
[M]+ 206.03960 145.1
[M]- 206.04070 145.1
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