CID 67474

Naphtho[2,1-b]thiophene

Structural Information

Molecular Formula

C₁₂H₈S

SMILES

C1=CC=C2C(=C1)C=CC3=C2C=CS3

InChI

InChI=1S/C12H8S/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-8H

InChIKey

LJOLGGXHRVADAA-UHFFFAOYSA-N

Compound name

benzo[e][1]benzothiole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3392
Patents: 184.03467 Da
Monoisotopic Mass: 4.2
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]+	185.041946	133.9
[M+Na]+	207.023888	145.9
[M-H]-	183.027394	140.7
[M+NH4]+	202.068493	158.9
[M+K]+	222.997828	141.1
[M+H-H2O]+	167.031930	129.3
[M+HCOO]-	229.032871	154.8
[M+CH3COO]-	243.048521	149.3
[M+Na-2H]-	205.009336	141.5
[M]+	184.03412142	137.9
[M]-	184.03521858	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe