CID 613607

1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene

Structural Information

Molecular Formula
C20H22O
SMILES
CCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)OC
InChI
InChI=1S/C20H22O/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21-2)16-14-19/h7-10,13-16H,3-6H2,1-2H3
InChIKey
ULPSMBQBIIZGAI-UHFFFAOYSA-N
Compound name
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

90
Patents

278.16705 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.174326 169.4
[M+Na]+ 301.156268 178.8
[M-H]- 277.159774 173.3
[M+NH4]+ 296.200873 183.8
[M+K]+ 317.130208 171.1
[M+H-H2O]+ 261.164310 155.8
[M+HCOO]- 323.165251 186.3
[M+CH3COO]- 337.180901 207.3
[M+Na-2H]- 299.141716 171.7
[M]+ 278.16650142 166.1
[M]- 278.16759858 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe