CID 43736066

4-{[1-(2,5-dichlorophenyl)ethyl]amino}-3-methylbenzoic acid

Structural Information

Molecular Formula
C16H15Cl2NO2
SMILES
CC1=C(C=CC(=C1)C(=O)O)NC(C)C2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H15Cl2NO2/c1-9-7-11(16(20)21)3-6-15(9)19-10(2)13-8-12(17)4-5-14(13)18/h3-8,10,19H,1-2H3,(H,20,21)
InChIKey
CRXPUBPTCBZHOB-UHFFFAOYSA-N
Compound name
4-[1-(2,5-dichlorophenyl)ethylamino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

323.04797 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.05525 171.8
[M+Na]+ 346.03719 186.8
[M+NH4]+ 341.08179 180.0
[M+K]+ 362.01113 178.9
[M-H]- 322.04069 176.0
[M+Na-2H]- 344.02264 179.4
[M]+ 323.04742 175.8
[M]- 323.04852 175.8
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

patents stripe