CID 2735262

25125-04-6

Structural Information

Molecular Formula
C11H7NO5
SMILES
CC(=O)C1C(=O)C2=C(C1=O)C(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H7NO5/c1-5(13)8-10(14)6-3-2-4-7(12(16)17)9(6)11(8)15/h2-4,8H,1H3
InChIKey
OSZUSQXEYYPINX-UHFFFAOYSA-N
Compound name
2-acetyl-4-nitroindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

233.03242 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.039696 145.0
[M+Na]+ 256.021638 154.1
[M-H]- 232.025144 150.4
[M+NH4]+ 251.066243 165.0
[M+K]+ 271.995578 147.9
[M+H-H2O]+ 216.029680 144.7
[M+HCOO]- 278.030621 169.2
[M+CH3COO]- 292.046271 185.1
[M+Na-2H]- 254.007086 149.9
[M]+ 233.03187142 145.4
[M]- 233.03296858 145.4
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