CID 3055481

Benzenepropanoic acid, 5-chloro-2-(methyl(3-(trifluoromethyl)benzoyl)amino)-

Structural Information

Molecular Formula
C18H15ClF3NO3
SMILES
CN(C1=C(C=C(C=C1)Cl)CCC(=O)O)C(=O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C18H15ClF3NO3/c1-23(15-7-6-14(19)10-11(15)5-8-16(24)25)17(26)12-3-2-4-13(9-12)18(20,21)22/h2-4,6-7,9-10H,5,8H2,1H3,(H,24,25)
InChIKey
MLSFIVDUCHVLDL-UHFFFAOYSA-N
Compound name
3-[5-chloro-2-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

385.06924 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.07652 182.4
[M+Na]+ 408.05846 190.3
[M-H]- 384.06196 185.5
[M+NH4]+ 403.10306 194.6
[M+K]+ 424.03240 185.1
[M+H-H2O]+ 368.06650 173.0
[M+HCOO]- 430.06744 195.4
[M+CH3COO]- 444.08309 220.3
[M+Na-2H]- 406.04391 182.0
[M]+ 385.06869 183.0
[M]- 385.06979 183.0
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