CID 7095423

2-bromo-5-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

225.93779 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.94507 141.5
[M+Na]+ 248.92701 146.2
[M+NH4]+ 243.97161 143.8
[M+K]+ 264.90095 144.9
[M-H]- 224.93051 137.1
[M+Na-2H]- 246.91246 143.1
[M]+ 225.93724 139.2
[M]- 225.93834 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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