CID 57530616

1-bromo-4-[2-(4-hexylphenyl)ethynyl]benzene

Structural Information

Molecular Formula
C20H21Br
SMILES
CCCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)Br
InChI
InChI=1S/C20H21Br/c1-2-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21)16-14-19/h7-10,13-16H,2-6H2,1H3
InChIKey
DOZXLBRNPKXZGW-UHFFFAOYSA-N
Compound name
1-bromo-4-[2-(4-hexylphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

340.08267 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08995 174.8
[M+Na]+ 363.07189 187.2
[M-H]- 339.07539 179.8
[M+NH4]+ 358.11649 190.4
[M+K]+ 379.04583 171.4
[M+H-H2O]+ 323.07993 167.6
[M+HCOO]- 385.08087 191.6
[M+CH3COO]- 399.09652 213.3
[M+Na-2H]- 361.05734 178.0
[M]+ 340.08212 187.2
[M]- 340.08322 187.2
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