CID 2757127

1-bromo-2-isocyanobenzene

Structural Information

Molecular Formula
C7H4BrN
SMILES
[C-]#[N+]C1=CC=CC=C1Br
InChI
InChI=1S/C7H4BrN/c1-9-7-5-3-2-4-6(7)8/h2-5H
InChIKey
FXDYPEVMVGKJNS-UHFFFAOYSA-N
Compound name
1-bromo-2-isocyanobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

180.95271 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.95999 133.7
[M+Na]+ 203.94193 139.7
[M+NH4]+ 198.98653 137.3
[M+K]+ 219.91587 136.8
[M-H]- 179.94543 129.9
[M+Na-2H]- 201.92738 136.5
[M]+ 180.95216 131.9
[M]- 180.95326 131.9
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