CID 12958680

2-(2-bromo-6-nitrophenyl)acetaldehyde

Structural Information

Molecular Formula
C8H6BrNO3
SMILES
C1=CC(=C(C(=C1)Br)CC=O)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO3/c9-7-2-1-3-8(10(12)13)6(7)4-5-11/h1-3,5H,4H2
InChIKey
OOKCQYFQNZMYAK-UHFFFAOYSA-N
Compound name
2-(2-bromo-6-nitrophenyl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.95311 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.960386 142.5
[M+Na]+ 265.942328 154.1
[M-H]- 241.945834 149.2
[M+NH4]+ 260.986933 163.0
[M+K]+ 281.916268 139.7
[M+H-H2O]+ 225.950370 146.5
[M+HCOO]- 287.951311 166.1
[M+CH3COO]- 301.966961 183.4
[M+Na-2H]- 263.927776 151.2
[M]+ 242.95256142 161.5
[M]- 242.95365858 161.5
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.