CID 21905509

4-(bromomethyl)-3-nitrobenzonitrile

Structural Information

Molecular Formula
C8H5BrN2O2
SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])CBr
InChI
InChI=1S/C8H5BrN2O2/c9-4-7-2-1-6(5-10)3-8(7)11(12)13/h1-3H,4H2
InChIKey
HWKRYMGLNZFYCG-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

239.95345 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.96073 144.7
[M+Na]+ 262.94267 157.9
[M-H]- 238.94617 149.4
[M+NH4]+ 257.98727 163.1
[M+K]+ 278.91661 143.2
[M+H-H2O]+ 222.95071 141.4
[M+HCOO]- 284.95165 166.3
[M+CH3COO]- 298.96730 195.4
[M+Na-2H]- 260.92812 152.3
[M]+ 239.95290 156.2
[M]- 239.95400 156.2
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