CID 64753

Nivimedone

Structural Information

Molecular Formula
C11H9NO4
SMILES
CC1=CC2=C(C=C1C)C(=O)C(C2=O)[N+](=O)[O-]
InChI
InChI=1S/C11H9NO4/c1-5-3-7-8(4-6(5)2)11(14)9(10(7)13)12(15)16/h3-4,9H,1-2H3
InChIKey
KMQFWCXRCDQFFQ-UHFFFAOYSA-N
Compound name
5,6-dimethyl-2-nitroindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

50
Patents

219.05316 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.060436 142.9
[M+Na]+ 242.042378 153.2
[M-H]- 218.045884 148.7
[M+NH4]+ 237.086983 164.2
[M+K]+ 258.016318 146.6
[M+H-H2O]+ 202.050420 143.0
[M+HCOO]- 264.051361 167.8
[M+CH3COO]- 278.067011 184.4
[M+Na-2H]- 240.027826 148.2
[M]+ 219.05261142 143.8
[M]- 219.05370858 143.8
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