CID 695450

29179-41-7

Structural Information

Molecular Formula

C₁₃H₁₀O₂S

SMILES

C1CC2=C(C3=CC=CC=C31)SC(=C2)C(=O)O

InChI

InChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)

InChIKey

IGBRCZHGFVMFCR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 12
Patents: 230.04015 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]+	231.04743	146.8
[M+Na]+	253.02937	159.4
[M+NH4]+	248.07397	157.2
[M+K]+	269.00331	152.3
[M-H]-	229.03287	149.7
[M+Na-2H]-	251.01482	151.8
[M]+	230.03960	149.9
[M]-	230.04070	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe