CID 4128466

2-(4-methylphenyl)thiophene

Structural Information

Molecular Formula

C₁₁H₁₀S

SMILES

CC1=CC=C(C=C1)C2=CC=CS2

InChI

InChI=1S/C11H10S/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h2-8H,1H3

InChIKey

DKFPQCUHILRPNN-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 868
Patents: 174.05032 Da
Monoisotopic Mass: 4.1
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]+	175.05760	134.6
[M+Na]+	197.03954	144.4
[M-H]-	173.04304	142.4
[M+NH4]+	192.08414	157.7
[M+K]+	213.01348	140.8
[M+H-H2O]+	157.04758	129.2
[M+HCOO]-	219.04852	156.0
[M+CH3COO]-	233.06417	149.6
[M+Na-2H]-	195.02499	137.8
[M]+	174.04977	136.4
[M]-	174.05087	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe