CID 136603

4-bromophenylacetylene

Structural Information

Molecular Formula
C8H5Br
SMILES
C#CC1=CC=C(C=C1)Br
InChI
InChI=1S/C8H5Br/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
InChIKey
LTLVZQZDXQWLHU-UHFFFAOYSA-N
Compound name
1-bromo-4-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1173
Patents

179.95746 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.96474 128.9
[M+Na]+ 202.94668 134.3
[M+NH4]+ 197.99128 132.2
[M+K]+ 218.92062 130.2
[M-H]- 178.95018 123.7
[M+Na-2H]- 200.93213 131.8
[M]+ 179.95691 126.6
[M]- 179.95801 126.6
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