CID 165251

5-methylbenzo(b)naphtho(2,1-d)thiophene

Structural Information

Molecular Formula

C₁₇H₁₂S

SMILES

CC1=CC2=C(C3=CC=CC=C13)SC4=CC=CC=C42

InChI

InChI=1S/C17H12S/c1-11-10-15-13-7-4-5-9-16(13)18-17(15)14-8-3-2-6-12(11)14/h2-10H,1H3

InChIKey

LCIWJCAUAOQCDL-UHFFFAOYSA-N

Compound name

5-methylnaphtho[1,2-b][1]benzothiole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 248.06598 Da
Monoisotopic Mass: 5.9
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]+	249.073256	151.7
[M+Na]+	271.055198	165.5
[M-H]-	247.058704	159.9
[M+NH4]+	266.099803	175.6
[M+K]+	287.029138	158.9
[M+H-H2O]+	231.063240	146.4
[M+HCOO]-	293.064181	172.0
[M+CH3COO]-	307.079831	166.7
[M+Na-2H]-	269.040646	159.3
[M]+	248.06543142	158.3
[M]-	248.06652858	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe