CID 2998934

590355-40-1

Structural Information

Molecular Formula
C11H14O2S
SMILES
CCC1CCC2=C(C1)C=C(S2)C(=O)O
InChI
InChI=1S/C11H14O2S/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)
InChIKey
NBTMCDUVHSBKQZ-UHFFFAOYSA-N
Compound name
5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

9
Patents

210.07146 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 145.6
[M+Na]+ 233.06068 153.1
[M-H]- 209.06418 148.8
[M+NH4]+ 228.10528 167.5
[M+K]+ 249.03462 149.9
[M+H-H2O]+ 193.06872 141.2
[M+HCOO]- 255.06966 160.2
[M+CH3COO]- 269.08531 182.9
[M+Na-2H]- 231.04613 145.8
[M]+ 210.07091 146.0
[M]- 210.07201 146.0
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