CID 68831

Nicafenine

Structural Information

Molecular Formula
C24H19ClN4O3
SMILES
C1=CC=C(C(=C1)C(=O)OCCNC(=O)C2=CN=CC=C2)NC3=C4C=CC(=CC4=NC=C3)Cl
InChI
InChI=1S/C24H19ClN4O3/c25-17-7-8-18-21(9-11-27-22(18)14-17)29-20-6-2-1-5-19(20)24(31)32-13-12-28-23(30)16-4-3-10-26-15-16/h1-11,14-15H,12-13H2,(H,27,29)(H,28,30)
InChIKey
XHMFPDMOPBXSDM-UHFFFAOYSA-N
Compound name
2-(pyridine-3-carbonylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

38
Patents

446.11456 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.121836 203.1
[M+Na]+ 469.103778 208.9
[M-H]- 445.107284 210.3
[M+NH4]+ 464.148383 209.5
[M+K]+ 485.077718 202.0
[M+H-H2O]+ 429.111820 191.1
[M+HCOO]- 491.112761 218.5
[M+CH3COO]- 505.128411 210.7
[M+Na-2H]- 467.089226 208.3
[M]+ 446.11401142 206.2
[M]- 446.11510858 206.2
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