CID 10540485

2-(2,2,4,6-tetramethyl-1-oxo-3h-inden-5-yl)ethyl nitrate

Structural Information

Molecular Formula
C15H19NO4
SMILES
CC1=CC2=C(CC(C2=O)(C)C)C(=C1CCO[N+](=O)[O-])C
InChI
InChI=1S/C15H19NO4/c1-9-7-12-13(8-15(3,4)14(12)17)10(2)11(9)5-6-20-16(18)19/h7H,5-6,8H2,1-4H3
InChIKey
PNYVCWGOHTZAPL-UHFFFAOYSA-N
Compound name
2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1314 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 161.7
[M+Na]+ 300.12062 170.8
[M-H]- 276.12412 167.0
[M+NH4]+ 295.16522 182.7
[M+K]+ 316.09456 164.1
[M+H-H2O]+ 260.12866 161.7
[M+HCOO]- 322.12960 184.9
[M+CH3COO]- 336.14525 197.0
[M+Na-2H]- 298.10607 166.2
[M]+ 277.13085 165.0
[M]- 277.13195 165.0
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

No patent data available for this compound.