CID 2757129

1-bromo-4-isocyanobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

205
Patents

180.95271 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.95999 133.2
[M+Na]+ 203.94193 147.2
[M-H]- 179.94543 137.1
[M+NH4]+ 198.98653 153.8
[M+K]+ 219.91587 131.3
[M+H-H2O]+ 163.94997 131.6
[M+HCOO]- 225.95091 153.7
[M+CH3COO]- 239.96656 182.9
[M+Na-2H]- 201.92738 142.4
[M]+ 180.95216 142.4
[M]- 180.95326 142.4
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