CID 18448197

2-[4-(octyloxy)phenyl]thiophene

Structural Information

Molecular Formula

C₁₈H₂₄OS

SMILES

CCCCCCCCOC1=CC=C(C=C1)C2=CC=CS2

InChI

InChI=1S/C18H24OS/c1-2-3-4-5-6-7-14-19-17-12-10-16(11-13-17)18-9-8-15-20-18/h8-13,15H,2-7,14H2,1H3

InChIKey

UUJRFPDHHPDLKI-UHFFFAOYSA-N

Compound name

2-(4-octoxyphenyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 288.1548 Da
Monoisotopic Mass: 6.7
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]+	289.16208	170.2
[M+Na]+	311.14402	176.6
[M-H]-	287.14752	176.5
[M+NH4]+	306.18862	188.4
[M+K]+	327.11796	171.7
[M+H-H2O]+	271.15206	162.9
[M+HCOO]-	333.15300	189.3
[M+CH3COO]-	347.16865	200.8
[M+Na-2H]-	309.12947	169.7
[M]+	288.15425	175.7
[M]-	288.15535	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe