CID 361053

Nsc623795

Structural Information

Molecular Formula
C22H22N2O5
SMILES
CN(C)CCNC(=O)C1COC2=C(O1)C=CC(=C2)C3=CC(=O)C4=CC=CC=C4O3
InChI
InChI=1S/C22H22N2O5/c1-24(2)10-9-23-22(26)21-13-27-20-11-14(7-8-18(20)29-21)19-12-16(25)15-5-3-4-6-17(15)28-19/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,23,26)
InChIKey
CASYHDUKAFDWMR-UHFFFAOYSA-N
Compound name
N-[2-(dimethylamino)ethyl]-6-(4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.15286 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16014 196.1
[M+Na]+ 417.14208 201.9
[M-H]- 393.14558 207.2
[M+NH4]+ 412.18668 204.7
[M+K]+ 433.11602 202.6
[M+H-H2O]+ 377.15012 185.7
[M+HCOO]- 439.15106 213.8
[M+CH3COO]- 453.16671 230.9
[M+Na-2H]- 415.12753 201.8
[M]+ 394.15231 200.5
[M]- 394.15341 200.5
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.