CID 15587489

4-methylnaphtho[1,2-b]thiophene

Structural Information

Molecular Formula

C₁₃H₁₀S

SMILES

CC1=CC2=CC=CC=C2C3=C1C=CS3

InChI

InChI=1S/C13H10S/c1-9-8-10-4-2-3-5-12(10)13-11(9)6-7-14-13/h2-8H,1H3

InChIKey

UDHJNWLQOZSJSP-UHFFFAOYSA-N

Compound name

4-methylbenzo[g][1]benzothiole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 198.05032 Da
Monoisotopic Mass: 4.6
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]+	199.057596	138.5
[M+Na]+	221.039538	150.8
[M-H]-	197.043044	145.4
[M+NH4]+	216.084143	163.2
[M+K]+	237.013478	145.8
[M+H-H2O]+	181.047580	133.8
[M+HCOO]-	243.048521	158.9
[M+CH3COO]-	257.064171	153.8
[M+Na-2H]-	219.024986	144.9
[M]+	198.04977142	143.1
[M]-	198.05086858	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe