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]+ 294.133576 164.8
[M+Na]+ 316.115518 173.3
[M-H]- 292.119024 168.7
[M+NH4]+ 311.160123 184.3
[M+K]+ 332.089458 166.2
[M+H-H2O]+ 276.123560 164.9
[M+HCOO]- 338.124501 186.7
[M+CH3COO]- 352.140151 196.4
[M+Na-2H]- 314.100966 169.3
[M]+ 293.12575142 167.7
[M]- 293.12684858 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.