CID 16221501

2-{[n-(2-acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid

Structural Information

Molecular Formula
C17H14ClFN2O4
SMILES
CC(=O)C1=CC(=C(C=C1NCC(=O)NC2=CC=CC=C2C(=O)O)Cl)F
InChI
InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)
InChIKey
LBMZLHCAPBBOFS-UHFFFAOYSA-N
Compound name
2-[[2-(2-acetyl-5-chloro-4-fluoroanilino)acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

364.06262 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.06990 179.4
[M+Na]+ 387.05184 186.7
[M-H]- 363.05534 184.0
[M+NH4]+ 382.09644 191.4
[M+K]+ 403.02578 181.6
[M+H-H2O]+ 347.05988 171.6
[M+HCOO]- 409.06082 196.3
[M+CH3COO]- 423.07647 218.0
[M+Na-2H]- 385.03729 179.0
[M]+ 364.06207 181.0
[M]- 364.06317 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe