CID 4746853

438213-69-5

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

CC1CCC2=C(C1)SC=C2C(=O)O

InChI

InChI=1S/C10H12O2S/c1-6-2-3-7-8(10(11)12)5-13-9(7)4-6/h5-6H,2-4H2,1H3,(H,11,12)

InChIKey

SPYKIQRRGBUFSE-UHFFFAOYSA-N

Compound name

6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 8
Patents: 196.0558 Da
Monoisotopic Mass: 2.8
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]+	197.06308	141.1
[M+Na]+	219.04502	149.0
[M-H]-	195.04852	144.5
[M+NH4]+	214.08962	163.5
[M+K]+	235.01896	146.0
[M+H-H2O]+	179.05306	136.8
[M+HCOO]-	241.05400	156.0
[M+CH3COO]-	255.06965	179.9
[M+Na-2H]-	217.03047	141.7
[M]+	196.05525	141.1
[M]-	196.05635	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe