CID 12325966

22433-90-5

Structural Information

Molecular Formula
C8H3BrN2
SMILES
C1=CC(=C(C(=C1)C#N)Br)C#N
InChI
InChI=1S/C8H3BrN2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3H
InChIKey
PCTWWYKFRYQMOH-UHFFFAOYSA-N
Compound name
2-bromobenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

205.94797 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.95525 141.9
[M+Na]+ 228.93719 155.5
[M-H]- 204.94069 145.7
[M+NH4]+ 223.98179 156.8
[M+K]+ 244.91113 145.3
[M+H-H2O]+ 188.94523 131.6
[M+HCOO]- 250.94617 157.3
[M+CH3COO]- 264.96182 215.2
[M+Na-2H]- 226.92264 146.6
[M]+ 205.94742 146.2
[M]- 205.94852 146.2
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