CID 137938494

2-bromo-5-isocyanobenzonitrile

Structural Information

Molecular Formula
C8H3BrN2
SMILES
[C-]#[N+]C1=CC(=C(C=C1)Br)C#N
InChI
InChI=1S/C8H3BrN2/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H
InChIKey
HXOCOKRIFNFKON-UHFFFAOYSA-N
Compound name
2-bromo-5-isocyanobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 150.4
[M+Na]+ 228.93719 163.6
[M-H]- 204.94069 153.3
[M+NH4]+ 223.98179 164.7
[M+K]+ 244.91113 150.2
[M+H-H2O]+ 188.94523 143.1
[M+HCOO]- 250.94617 165.1
[M+CH3COO]- 264.96182 209.5
[M+Na-2H]- 226.92264 154.8
[M]+ 205.94742 152.9
[M]- 205.94852 152.9
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

No patent data available for this compound.