CID 697857

2-acetyl-3-hydroxy-6-nitro-1h-inden-1-one

Structural Information

Molecular Formula
C11H7NO5
SMILES
CC(=O)C1=C(C2=C(C1=O)C=CC(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C11H7NO5/c1-5(13)9-10(14)7-3-2-6(12(16)17)4-8(7)11(9)15/h2-4,15H,1H3
InChIKey
MWUCMXGVNLRNJM-UHFFFAOYSA-N
Compound name
2-acetyl-3-hydroxy-5-nitroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

233.03242 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.039696 144.9
[M+Na]+ 256.021638 154.3
[M-H]- 232.025144 149.4
[M+NH4]+ 251.066243 164.4
[M+K]+ 271.995578 147.7
[M+H-H2O]+ 216.029680 144.7
[M+HCOO]- 278.030621 168.9
[M+CH3COO]- 292.046271 183.0
[M+Na-2H]- 254.007086 150.3
[M]+ 233.03187142 145.7
[M]- 233.03296858 145.7
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