CID 632304

1,4-bis(4-bromophenyl)-1,3-butadiyne

Structural Information

Molecular Formula
C16H8Br2
SMILES
C1=CC(=CC=C1C#CC#CC2=CC=C(C=C2)Br)Br
InChI
InChI=1S/C16H8Br2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h5-12H
InChIKey
IIERBCCHBFZMQZ-UHFFFAOYSA-N
Compound name
1-bromo-4-[4-(4-bromophenyl)buta-1,3-diynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

357.8993 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.90658 150.7
[M+Na]+ 380.88852 163.7
[M-H]- 356.89202 152.6
[M+NH4]+ 375.93312 161.9
[M+K]+ 396.86246 147.6
[M+H-H2O]+ 340.89656 148.4
[M+HCOO]- 402.89750 162.9
[M+CH3COO]- 416.91315 158.9
[M+Na-2H]- 378.87397 153.9
[M]+ 357.89875 165.5
[M]- 357.89985 165.5
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