CID 3008806

Chembl56210

Structural Information

Molecular Formula
C25H20ClNO3
SMILES
C1=CC(=CC(=C1)Cl)OCC2=CC=CC3=C2C=CC(=C3)NCC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C25H20ClNO3/c26-21-5-2-6-23(14-21)30-16-20-4-1-3-19-13-22(11-12-24(19)20)27-15-17-7-9-18(10-8-17)25(28)29/h1-14,27H,15-16H2,(H,28,29)
InChIKey
AFXOVFUJPCHPGE-UHFFFAOYSA-N
Compound name
4-[[[5-[(3-chlorophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.11316 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.12044 198.8
[M+Na]+ 440.10238 205.8
[M-H]- 416.10588 207.5
[M+NH4]+ 435.14698 209.2
[M+K]+ 456.07632 198.2
[M+H-H2O]+ 400.11042 189.0
[M+HCOO]- 462.11136 214.8
[M+CH3COO]- 476.12701 207.7
[M+Na-2H]- 438.08783 202.0
[M]+ 417.11261 202.0
[M]- 417.11371 202.0
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

No patent data available for this compound.