CID 1502066

5-nitro-2-indanone

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1C(=O)CC2=C1C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO3/c11-9-4-6-1-2-8(10(12)13)3-7(6)5-9/h1-3H,4-5H2
InChIKey
VSEBFWRYDORZJI-UHFFFAOYSA-N
Compound name
5-nitro-1,3-dihydroinden-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

177.04259 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 133.4
[M+Na]+ 200.031808 141.8
[M-H]- 176.035314 138.5
[M+NH4]+ 195.076413 155.6
[M+K]+ 216.005748 135.6
[M+H-H2O]+ 160.039850 133.0
[M+HCOO]- 222.040791 158.7
[M+CH3COO]- 236.056441 173.7
[M+Na-2H]- 198.017256 141.2
[M]+ 177.04204142 131.7
[M]- 177.04313858 131.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe