CID 10969017

196303-01-2

Structural Information

Molecular Formula
C17H15NO5
SMILES
C[C@H]1CC2=CC3=C(C=C2C(O1)C4=CC=C(C=C4)[N+](=O)[O-])OCO3
InChI
InChI=1S/C17H15NO5/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(23-10)11-2-4-13(5-3-11)18(19)20/h2-5,7-8,10,17H,6,9H2,1H3/t10-,17?/m0/s1
InChIKey
XVECGJYZWCEIOK-YOZOHBORSA-N
Compound name
(7S)-7-methyl-5-(4-nitrophenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

313.09503 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.102306 169.5
[M+Na]+ 336.084248 175.9
[M-H]- 312.087754 179.8
[M+NH4]+ 331.128853 182.6
[M+K]+ 352.058188 171.6
[M+H-H2O]+ 296.092290 167.0
[M+HCOO]- 358.093231 187.2
[M+CH3COO]- 372.108881 201.2
[M+Na-2H]- 334.069696 177.0
[M]+ 313.09448142 170.0
[M]- 313.09557858 170.0
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

patents stripe