CID 11252333

1-(2-amino-5-nitrophenyl)ethanone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

180.0535 Da
Monoisotopic Mass

1.6
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