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]+ 334.120436 177.0
[M+Na]+ 356.102378 183.9
[M-H]- 332.105884 182.1
[M+NH4]+ 351.146983 190.7
[M+K]+ 372.076318 178.1
[M+H-H2O]+ 316.110420 169.7
[M+HCOO]- 378.111361 194.8
[M+CH3COO]- 392.127011 209.8
[M+Na-2H]- 354.087826 179.0
[M]+ 333.11261142 181.3
[M]- 333.11370858 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.