CID 3691174

78554-65-1

Structural Information

Molecular Formula

C₁₄H₁₂O₃S

SMILES

COC1=CC2=C(C=C1)C3=C(CC2)C=C(S3)C(=O)O

InChI

InChI=1S/C14H12O3S/c1-17-10-4-5-11-8(6-10)2-3-9-7-12(14(15)16)18-13(9)11/h4-7H,2-3H2,1H3,(H,15,16)

InChIKey

QMMBYYCLUIZAIF-UHFFFAOYSA-N

Compound name

7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 15
Patents: 260.05072 Da
Monoisotopic Mass: 3.4
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]+	261.05800	154.7
[M+Na]+	283.03994	166.9
[M+NH4]+	278.08454	164.3
[M+K]+	299.01388	160.3
[M-H]-	259.04344	157.1
[M+Na-2H]-	281.02539	158.8
[M]+	260.05017	157.6
[M]-	260.05127	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe