CID 76966940

57441-90-4

Structural Information

Molecular Formula
C11H9NO4
SMILES
CC1=CC2=C(C=C1C)C(=O)C(=C2O)[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/h3-4,13H,1-2H3
InChIKey
JXGBXHHEYIRNGA-UHFFFAOYSA-N
Compound name
3-hydroxy-5,6-dimethyl-2-nitroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.05316 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.060436 142.9
[M+Na]+ 242.042378 153.4
[M-H]- 218.045884 147.6
[M+NH4]+ 237.086983 163.5
[M+K]+ 258.016318 146.3
[M+H-H2O]+ 202.050420 143.0
[M+HCOO]- 264.051361 167.5
[M+CH3COO]- 278.067011 182.3
[M+Na-2H]- 240.027826 148.6
[M]+ 219.05261142 144.0
[M]- 219.05370858 144.0
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

No patent data available for this compound.