CID 90562

6-nitroindan-1-one

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO3/c11-9-4-2-6-1-3-7(10(12)13)5-8(6)9/h1,3,5H,2,4H2
InChIKey
MLRACZPAMDFORH-UHFFFAOYSA-N
Compound name
6-nitro-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

177.04259 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 133.4
[M+Na]+ 200.03181 141.8
[M-H]- 176.03531 138.5
[M+NH4]+ 195.07641 155.6
[M+K]+ 216.00575 135.6
[M+H-H2O]+ 160.03985 133.0
[M+HCOO]- 222.04079 158.7
[M+CH3COO]- 236.05644 173.7
[M+Na-2H]- 198.01726 141.2
[M]+ 177.04204 131.7
[M]- 177.04314 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

literature stripe

Patent stripe

patents stripe