CID 54695441

Nsc373945

Structural Information

Molecular Formula
C21H19NO5
SMILES
C1CCN(C1)C(C2=CC3=C(C=C2)OCO3)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C21H19NO5/c23-20-14-5-1-2-6-15(14)27-21(24)18(20)19(22-9-3-4-10-22)13-7-8-16-17(11-13)26-12-25-16/h1-2,5-8,11,19,23H,3-4,9-10,12H2
InChIKey
VQVBCECEJDOLDU-UHFFFAOYSA-N
Compound name
3-[1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1263 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.13358 181.3
[M+Na]+ 388.11552 188.5
[M-H]- 364.11902 192.5
[M+NH4]+ 383.16012 192.6
[M+K]+ 404.08946 187.4
[M+H-H2O]+ 348.12356 174.7
[M+HCOO]- 410.12450 195.7
[M+CH3COO]- 424.14015 191.9
[M+Na-2H]- 386.10097 182.0
[M]+ 365.12575 183.0
[M]- 365.12685 183.0
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.