CID 609675

1-methyl-4-[2-(4-n-propylphenyl)ethynyl]benzene

Structural Information

Molecular Formula
C18H18
SMILES
CCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C
InChI
InChI=1S/C18H18/c1-3-4-16-9-11-18(12-10-16)14-13-17-7-5-15(2)6-8-17/h5-12H,3-4H2,1-2H3
InChIKey
JTSDIGCQDCHIKJ-UHFFFAOYSA-N
Compound name
1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

234.14085 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14813 158.4
[M+Na]+ 257.13007 168.8
[M-H]- 233.13357 162.7
[M+NH4]+ 252.17467 174.5
[M+K]+ 273.10401 160.9
[M+H-H2O]+ 217.13811 145.4
[M+HCOO]- 279.13905 175.8
[M+CH3COO]- 293.15470 200.3
[M+Na-2H]- 255.11552 161.7
[M]+ 234.14030 153.3
[M]- 234.14140 153.3
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