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]+ 268.95564 151.6
[M+Na]+ 290.93758 164.1
[M-H]- 266.94108 156.1
[M+NH4]+ 285.98218 168.7
[M+K]+ 306.91152 149.6
[M+H-H2O]+ 250.94562 147.9
[M+HCOO]- 312.94656 172.3
[M+CH3COO]- 326.96221 199.3
[M+Na-2H]- 288.92303 157.6
[M]+ 267.94781 163.2
[M]- 267.94891 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.