CID 130066551

4-(2-bromoacetyl)-2-nitrobenzonitrile

Structural Information

Molecular Formula
C9H5BrN2O3
SMILES
C1=CC(=C(C=C1C(=O)CBr)[N+](=O)[O-])C#N
InChI
InChI=1S/C9H5BrN2O3/c10-4-9(13)6-1-2-7(5-11)8(3-6)12(14)15/h1-3H,4H2
InChIKey
QNPPBVCFEUZWLH-UHFFFAOYSA-N
Compound name
4-(2-bromoacetyl)-2-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.94836 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.955636 151.6
[M+Na]+ 290.937578 164.1
[M-H]- 266.941084 156.1
[M+NH4]+ 285.982183 168.7
[M+K]+ 306.911518 149.6
[M+H-H2O]+ 250.945620 147.9
[M+HCOO]- 312.946561 172.3
[M+CH3COO]- 326.962211 199.3
[M+Na-2H]- 288.923026 157.6
[M]+ 267.94781142 163.2
[M]- 267.94890858 163.2
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

No patent data available for this compound.