CID 14503613

1-(4-bromo-2-nitrophenyl)ethanone

Structural Information

Molecular Formula
C8H6BrNO3
SMILES
CC(=O)C1=C(C=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
InChIKey
NZUHVXSDFZFAFX-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

242.95311 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.960386 142.3
[M+Na]+ 265.942328 153.7
[M-H]- 241.945834 149.1
[M+NH4]+ 260.986933 162.7
[M+K]+ 281.916268 139.7
[M+H-H2O]+ 225.950370 146.4
[M+HCOO]- 287.951311 165.1
[M+CH3COO]- 301.966961 184.1
[M+Na-2H]- 263.927776 150.0
[M]+ 242.95256142 160.7
[M]- 242.95365858 160.7
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