CID 408542

2-amino-1-(4-nitrophenyl)ethan-1-one hydrochloride

Structural Information

Molecular Formula
C8H8N2O3
SMILES
C1=CC(=CC=C1C(=O)CN)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5,9H2
InChIKey
QGMHMZOHCYYHBA-UHFFFAOYSA-N
Compound name
2-amino-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

180.0535 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 134.3
[M+Na]+ 203.042718 140.9
[M-H]- 179.046224 137.7
[M+NH4]+ 198.087323 152.7
[M+K]+ 219.016658 135.4
[M+H-H2O]+ 163.050760 132.8
[M+HCOO]- 225.051701 160.1
[M+CH3COO]- 239.067351 176.4
[M+Na-2H]- 201.028166 141.2
[M]+ 180.05295142 131.4
[M]- 180.05404858 131.4
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