CID 1750

4-nitro-inden-1-one

Structural Information

Molecular Formula
C9H5NO3
SMILES
C1=CC2=C(C=CC2=O)C(=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H
InChIKey
UUNZJPCKMDLQPO-UHFFFAOYSA-N
Compound name
4-nitroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

175.02695 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.03423 131.8
[M+Na]+ 198.01617 141.2
[M-H]- 174.01967 137.3
[M+NH4]+ 193.06077 154.2
[M+K]+ 213.99011 134.9
[M+H-H2O]+ 158.02421 131.4
[M+HCOO]- 220.02515 158.6
[M+CH3COO]- 234.04080 173.3
[M+Na-2H]- 196.00162 140.6
[M]+ 175.02640 131.6
[M]- 175.02750 131.6
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