CID 11586389

1-(4-amino-3-nitrophenyl)ethan-1-one

Structural Information

Molecular Formula
C8H8N2O3
SMILES
CC(=O)C1=CC(=C(C=C1)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,9H2,1H3
InChIKey
VEIXVSPCPGWULB-UHFFFAOYSA-N
Compound name
1-(4-amino-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

180.0535 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 133.8
[M+Na]+ 203.042718 141.4
[M-H]- 179.046224 137.6
[M+NH4]+ 198.087323 152.6
[M+K]+ 219.016658 135.9
[M+H-H2O]+ 163.050760 132.6
[M+HCOO]- 225.051701 159.6
[M+CH3COO]- 239.067351 177.6
[M+Na-2H]- 201.028166 140.1
[M]+ 180.05295142 131.3
[M]- 180.05404858 131.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe