CID 21905509

223512-70-7

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

106
Patents

239.95345 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.960726 144.7
[M+Na]+ 262.942668 157.9
[M-H]- 238.946174 149.4
[M+NH4]+ 257.987273 163.1
[M+K]+ 278.916608 143.2
[M+H-H2O]+ 222.950710 141.4
[M+HCOO]- 284.951651 166.3
[M+CH3COO]- 298.967301 195.4
[M+Na-2H]- 260.928116 152.3
[M]+ 239.95290142 156.2
[M]- 239.95399858 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