CID 24212921

882864-12-2

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]+ 320.10481 172.2
[M+Na]+ 342.08675 179.3
[M-H]- 318.09025 177.7
[M+NH4]+ 337.13135 186.5
[M+K]+ 358.06069 174.3
[M+H-H2O]+ 302.09479 165.4
[M+HCOO]- 364.09573 189.4
[M+CH3COO]- 378.11138 207.7
[M+Na-2H]- 340.07220 173.6
[M]+ 319.09698 175.7
[M]- 319.09808 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.