CID 294654

124623-32-1

Structural Information

Molecular Formula
C9H10N2O3
SMILES
CCC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N
InChI
InChI=1S/C9H10N2O3/c1-2-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2,10H2,1H3
InChIKey
SLBZLHXBGDQMBQ-UHFFFAOYSA-N
Compound name
1-(2-amino-5-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

194.06914 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.076416 138.6
[M+Na]+ 217.058358 145.8
[M-H]- 193.061864 142.3
[M+NH4]+ 212.102963 156.9
[M+K]+ 233.032298 140.1
[M+H-H2O]+ 177.066400 137.3
[M+HCOO]- 239.067341 164.2
[M+CH3COO]- 253.082991 180.6
[M+Na-2H]- 215.043806 144.4
[M]+ 194.06859142 136.5
[M]- 194.06968858 136.5
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