CID 2871979

Timtec1_007212

Structural Information

Molecular Formula
C24H18N2O4
SMILES
C1OC2=C(O1)C=C(C=C2)C(C3=C(C4=C(C=CC=N4)C=C3)O)NC(=O)C5=CC=CC=C5
InChI
InChI=1S/C24H18N2O4/c27-23-18(10-8-15-7-4-12-25-22(15)23)21(26-24(28)16-5-2-1-3-6-16)17-9-11-19-20(13-17)30-14-29-19/h1-13,21,27H,14H2,(H,26,28)
InChIKey
IQPSMMFOEYJSBP-UHFFFAOYSA-N
Compound name
N-[1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

398.12665 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13393 191.8
[M+Na]+ 421.11587 197.6
[M-H]- 397.11937 201.8
[M+NH4]+ 416.16047 200.4
[M+K]+ 437.08981 194.5
[M+H-H2O]+ 381.12391 182.0
[M+HCOO]- 443.12485 207.8
[M+CH3COO]- 457.14050 200.8
[M+Na-2H]- 419.10132 195.8
[M]+ 398.12610 192.5
[M]- 398.12720 192.5
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