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

23
Patents

225.93779 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.94507 140.5
[M+Na]+ 248.92701 154.0
[M-H]- 224.93051 145.3
[M+NH4]+ 243.97161 159.3
[M+K]+ 264.90095 139.6
[M+H-H2O]+ 208.93505 137.4
[M+HCOO]- 270.93599 162.4
[M+CH3COO]- 284.95164 192.8
[M+Na-2H]- 246.91246 148.6
[M]+ 225.93724 151.7
[M]- 225.93834 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