CID 10780043

Inchi=1/c15h19no5/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-21-16(19)20/h6,17h,4-5,7-8h2,1-3h

Structural Information

Molecular Formula
C15H19NO5
SMILES
CC1=CC2=C(CC(C2=O)(C)C)C(=C1CCO[N+](=O)[O-])CO
InChI
InChI=1S/C15H19NO5/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-21-16(19)20/h6,17H,4-5,7-8H2,1-3H3
InChIKey
WHOGGDBUMYFNQX-UHFFFAOYSA-N
Compound name
2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1263 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13358 164.8
[M+Na]+ 316.11552 173.3
[M-H]- 292.11902 168.7
[M+NH4]+ 311.16012 184.3
[M+K]+ 332.08946 166.2
[M+H-H2O]+ 276.12356 164.9
[M+HCOO]- 338.12450 186.7
[M+CH3COO]- 352.14015 196.4
[M+Na-2H]- 314.10097 169.3
[M]+ 293.12575 167.7
[M]- 293.12685 167.7
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

No patent data available for this compound.