CID 20270707

3,4-dibromobenzonitrile

Structural Information

Molecular Formula
C7H3Br2N
SMILES
C1=CC(=C(C=C1C#N)Br)Br
InChI
InChI=1S/C7H3Br2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
InChIKey
WODPYGNFQNGQJU-UHFFFAOYSA-N
Compound name
3,4-dibromobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

258.86322 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.87050 122.2
[M+Na]+ 281.85244 136.1
[M-H]- 257.85594 126.7
[M+NH4]+ 276.89704 140.8
[M+K]+ 297.82638 120.3
[M+H-H2O]+ 241.86048 124.4
[M+HCOO]- 303.86142 140.5
[M+CH3COO]- 317.87707 207.4
[M+Na-2H]- 279.83789 130.7
[M]+ 258.86267 148.7
[M]- 258.86377 148.7
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