CID 9906213

Kr-30450

Structural Information

Molecular Formula
C17H18N2O6
SMILES
C[C@@]1(C=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])N3CCCC3=O)C4OCCO4
InChI
InChI=1S/C17H18N2O6/c1-17(16-23-7-8-24-16)10-13(18-6-2-3-15(18)20)12-9-11(19(21)22)4-5-14(12)25-17/h4-5,9-10,16H,2-3,6-8H2,1H3/t17-/m1/s1
InChIKey
NJJPKIPOZSWUHV-QGZVFWFLSA-N
Compound name
1-[(2R)-2-(1,3-dioxolan-2-yl)-2-methyl-6-nitrochromen-4-yl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

27
Patents

346.1165 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12378 175.2
[M+Na]+ 369.10572 186.6
[M+NH4]+ 364.15032 183.2
[M+K]+ 385.07966 187.0
[M-H]- 345.10922 183.7
[M+Na-2H]- 367.09117 179.1
[M]+ 346.11595 179.1
[M]- 346.11705 179.1
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