CID 208689

32828-80-1

Structural Information

Molecular Formula
C20H18N4O3
SMILES
C1=CC(=CN=C1)CNC(=O)C2=CC(=C(C=C2)O)C(=O)NCC3=CN=CC=C3
InChI
InChI=1S/C20H18N4O3/c25-18-6-5-16(19(26)23-12-14-3-1-7-21-10-14)9-17(18)20(27)24-13-15-4-2-8-22-11-15/h1-11,25H,12-13H2,(H,23,26)(H,24,27)
InChIKey
VZOHVOVQFKXKRI-UHFFFAOYSA-N
Compound name
4-hydroxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13788 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14516 184.4
[M+Na]+ 385.12710 188.9
[M-H]- 361.13060 189.9
[M+NH4]+ 380.17170 191.8
[M+K]+ 401.10104 183.5
[M+H-H2O]+ 345.13514 173.1
[M+HCOO]- 407.13608 204.8
[M+CH3COO]- 421.15173 216.6
[M+Na-2H]- 383.11255 189.2
[M]+ 362.13733 182.8
[M]- 362.13843 182.8
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.