CID 24212921

3-((3-chloro-4-isopropoxybenzyl)amino)benzoic acid

Structural Information

Molecular Formula
C17H18ClNO3
SMILES
CC(C)OC1=C(C=C(C=C1)CNC2=CC=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C17H18ClNO3/c1-11(2)22-16-7-6-12(8-15(16)18)10-19-14-5-3-4-13(9-14)17(20)21/h3-9,11,19H,10H2,1-2H3,(H,20,21)
InChIKey
NRUNKAOGVMOOLN-UHFFFAOYSA-N
Compound name
3-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.09753 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.104806 172.2
[M+Na]+ 342.086748 179.3
[M-H]- 318.090254 177.7
[M+NH4]+ 337.131353 186.5
[M+K]+ 358.060688 174.3
[M+H-H2O]+ 302.094790 165.4
[M+HCOO]- 364.095731 189.4
[M+CH3COO]- 378.111381 207.7
[M+Na-2H]- 340.072196 173.6
[M]+ 319.09698142 175.7
[M]- 319.09807858 175.7
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.