CID 217013

2-((carboxymethyl)amino)-2-oxoethyl 2-((3-(trifluoromethyl)phenyl)amino)benzoate

Structural Information

Molecular Formula
C18H15F3N2O5
SMILES
C1=CC=C(C(=C1)C(=O)OCC(=O)NCC(=O)O)NC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C18H15F3N2O5/c19-18(20,21)11-4-3-5-12(8-11)23-14-7-2-1-6-13(14)17(27)28-10-15(24)22-9-16(25)26/h1-8,23H,9-10H2,(H,22,24)(H,25,26)
InChIKey
NKPPPCNNNKTASW-UHFFFAOYSA-N
Compound name
2-[[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyacetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0933 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.10058 186.1
[M+Na]+ 419.08252 190.6
[M-H]- 395.08602 187.1
[M+NH4]+ 414.12712 195.0
[M+K]+ 435.05646 187.4
[M+H-H2O]+ 379.09056 174.9
[M+HCOO]- 441.09150 203.3
[M+CH3COO]- 455.10715 221.4
[M+Na-2H]- 417.06797 186.9
[M]+ 396.09275 183.0
[M]- 396.09385 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