CID 24212922

4-((4-butoxy-3-chlorobenzyl)amino)benzoic acid

Structural Information

Molecular Formula
C18H20ClNO3
SMILES
CCCCOC1=C(C=C(C=C1)CNC2=CC=C(C=C2)C(=O)O)Cl
InChI
InChI=1S/C18H20ClNO3/c1-2-3-10-23-17-9-4-13(11-16(17)19)12-20-15-7-5-14(6-8-15)18(21)22/h4-9,11,20H,2-3,10,12H2,1H3,(H,21,22)
InChIKey
LITOAKWGGREANS-UHFFFAOYSA-N
Compound name
4-[(4-butoxy-3-chlorophenyl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.11316 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12044 177.0
[M+Na]+ 356.10238 183.9
[M-H]- 332.10588 182.1
[M+NH4]+ 351.14698 190.7
[M+K]+ 372.07632 178.1
[M+H-H2O]+ 316.11042 169.7
[M+HCOO]- 378.11136 194.8
[M+CH3COO]- 392.12701 209.8
[M+Na-2H]- 354.08783 179.0
[M]+ 333.11261 181.3
[M]- 333.11371 181.3
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.