CID 19899706

5pmepa

Structural Information

Molecular Formula
C20H22
SMILES
CCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C
InChI
InChI=1S/C20H22/c1-3-4-5-6-18-11-13-20(14-12-18)16-15-19-9-7-17(2)8-10-19/h7-14H,3-6H2,1-2H3
InChIKey
CWDBBYQEAQTSOU-UHFFFAOYSA-N
Compound name
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

262.17215 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.179426 166.4
[M+Na]+ 285.161368 176.0
[M-H]- 261.164874 170.3
[M+NH4]+ 280.205973 181.5
[M+K]+ 301.135308 167.6
[M+H-H2O]+ 245.169410 153.0
[M+HCOO]- 307.170351 183.2
[M+CH3COO]- 321.186001 205.6
[M+Na-2H]- 283.146816 168.7
[M]+ 262.17160142 161.9
[M]- 262.17269858 161.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe