CID 319489

5-bromo-2-nitrobenzonitrile

Structural Information

Molecular Formula
C7H3BrN2O2
SMILES
C1=CC(=C(C=C1Br)C#N)[N+](=O)[O-]
InChI
InChI=1S/C7H3BrN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
InChIKey
LCNNOEPOXHHUQG-UHFFFAOYSA-N
Compound name
5-bromo-2-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

225.93779 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.945066 140.5
[M+Na]+ 248.927008 154.0
[M-H]- 224.930514 145.3
[M+NH4]+ 243.971613 159.3
[M+K]+ 264.900948 139.6
[M+H-H2O]+ 208.935050 137.4
[M+HCOO]- 270.935991 162.4
[M+CH3COO]- 284.951641 192.8
[M+Na-2H]- 246.912456 148.6
[M]+ 225.93724142 151.7
[M]- 225.93833858 151.7
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