CID 3446840

4-ethynyl-4'-pentyl-1,1'-biphenyl

Structural Information

Molecular Formula
C19H20
SMILES
CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#C
InChI
InChI=1S/C19H20/c1-3-5-6-7-17-10-14-19(15-11-17)18-12-8-16(4-2)9-13-18/h2,8-15H,3,5-7H2,1H3
InChIKey
SVHXPGWTCYKGGU-UHFFFAOYSA-N
Compound name
1-ethynyl-4-(4-pentylphenyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

248.1565 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.16378 161.8
[M+Na]+ 271.14572 171.5
[M-H]- 247.14922 165.8
[M+NH4]+ 266.19032 177.2
[M+K]+ 287.11966 163.4
[M+H-H2O]+ 231.15376 148.5
[M+HCOO]- 293.15470 178.8
[M+CH3COO]- 307.17035 204.1
[M+Na-2H]- 269.13117 164.6
[M]+ 248.15595 157.1
[M]- 248.15705 157.1
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