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]+ 234.03970 144.9
[M+Na]+ 256.02164 154.3
[M-H]- 232.02514 149.4
[M+NH4]+ 251.06624 164.4
[M+K]+ 271.99558 147.7
[M+H-H2O]+ 216.02968 144.7
[M+HCOO]- 278.03062 168.9
[M+CH3COO]- 292.04627 183.0
[M+Na-2H]- 254.00709 150.3
[M]+ 233.03187 145.7
[M]- 233.03297 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