CID 117200779

1894202-69-7

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

CC1=CC2=C(C=C1)SC(C2)C(=O)O

InChI

InChI=1S/C10H10O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-4,9H,5H2,1H3,(H,11,12)

InChIKey

ATODMKHRPLWSGL-UHFFFAOYSA-N

Compound name

5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 194.04015 Da
Monoisotopic Mass: 2.5
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]+	195.047426	139.5
[M+Na]+	217.029368	148.6
[M-H]-	193.032874	143.4
[M+NH4]+	212.073973	162.1
[M+K]+	233.003308	145.3
[M+H-H2O]+	177.037410	135.3
[M+HCOO]-	239.038351	156.0
[M+CH3COO]-	253.054001	179.6
[M+Na-2H]-	215.014816	141.1
[M]+	194.03960142	141.0
[M]-	194.04069858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe