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

116
Patents

177.04259 Da
Monoisotopic Mass

1.1
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

No literature data available for this compound.

Patent stripe

patents stripe