CID 4999705

667436-13-7

Structural Information

Molecular Formula

C₁₂H₁₆O₂S

SMILES

CCCC1CCC2=C(C1)C=C(S2)C(=O)O

InChI

InChI=1S/C12H16O2S/c1-2-3-8-4-5-10-9(6-8)7-11(15-10)12(13)14/h7-8H,2-6H2,1H3,(H,13,14)

InChIKey

MEDWTNRKBDWLPG-UHFFFAOYSA-N

Compound name

5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.0871 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.094376	150.1
[M+Na]+	247.076318	157.2
[M-H]-	223.079824	153.1
[M+NH4]+	242.120923	171.4
[M+K]+	263.050258	153.7
[M+H-H2O]+	207.084360	145.5
[M+HCOO]-	269.085301	164.4
[M+CH3COO]-	283.100951	185.9
[M+Na-2H]-	245.061766	149.8
[M]+	224.08655142	150.9
[M]-	224.08764858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.