CID 87290470

1,3-dibromo-2-ethynylbenzene

Structural Information

Molecular Formula
C8H4Br2
SMILES
C#CC1=C(C=CC=C1Br)Br
InChI
InChI=1S/C8H4Br2/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
InChIKey
GBOFIZJXUDKZMI-UHFFFAOYSA-N
Compound name
1,3-dibromo-2-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

257.86798 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.87526 122.8
[M+Na]+ 280.85720 137.1
[M-H]- 256.86070 126.7
[M+NH4]+ 275.90180 141.5
[M+K]+ 296.83114 120.9
[M+H-H2O]+ 240.86524 126.1
[M+HCOO]- 302.86618 139.5
[M+CH3COO]- 316.88183 204.5
[M+Na-2H]- 278.84265 130.8
[M]+ 257.86743 149.1
[M]- 257.86853 149.1
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