CID 2819767

172516-41-5

Structural Information

Molecular Formula

C₁₂H₁₄O₃S₂

SMILES

CC1(CC2=C(SC(=C2C(=O)C1)SC)C(=O)O)C

InChI

InChI=1S/C12H14O3S2/c1-12(2)4-6-8(7(13)5-12)11(16-3)17-9(6)10(14)15/h4-5H2,1-3H3,(H,14,15)

InChIKey

XOXHNCQEJNHCDW-UHFFFAOYSA-N

Compound name

6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 17
Patents: 270.03842 Da
Monoisotopic Mass: 3.2
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]+	271.045696	155.1
[M+Na]+	293.027638	164.3
[M-H]-	269.031144	158.2
[M+NH4]+	288.072243	176.8
[M+K]+	309.001578	159.9
[M+H-H2O]+	253.035680	152.2
[M+HCOO]-	315.036621	163.9
[M+CH3COO]-	329.052271	193.8
[M+Na-2H]-	291.013086	154.4
[M]+	270.03787142	159.0
[M]-	270.03896858	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe