CID 2756517

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

180.0535 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06078 134.4
[M+Na]+ 203.04272 146.5
[M+NH4]+ 198.08732 141.9
[M+K]+ 219.01666 144.5
[M-H]- 179.04622 137.5
[M+Na-2H]- 201.02817 140.0
[M]+ 180.05295 136.7
[M]- 180.05405 136.7
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