CID 20248

4252-37-3

Structural Information

Molecular Formula
C20H22ClFN2O3
SMILES
C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)N(CCF)CCCl)C(=O)O
InChI
InChI=1S/C20H22ClFN2O3/c21-10-12-24(13-11-22)17-8-6-15(7-9-17)14-18(20(26)27)23-19(25)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,23,25)(H,26,27)
InChIKey
MMDMENBHDGFFBO-UHFFFAOYSA-N
Compound name
2-benzamido-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1303 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13758 191.7
[M+Na]+ 415.11952 194.9
[M-H]- 391.12302 195.8
[M+NH4]+ 410.16412 202.3
[M+K]+ 431.09346 190.1
[M+H-H2O]+ 375.12756 182.5
[M+HCOO]- 437.12850 207.6
[M+CH3COO]- 451.14415 224.6
[M+Na-2H]- 413.10497 190.9
[M]+ 392.12975 193.6
[M]- 392.13085 193.6
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.