CID 16058629

(2-{[(4-bromo-2-fluorobenzyl)amino]carbonyl}-5-chlorophenoxy)acetic acid

Structural Information

Molecular Formula
C16H12BrClFNO4
SMILES
C1=CC(=C(C=C1Cl)OCC(=O)O)C(=O)NCC2=C(C=C(C=C2)Br)F
InChI
InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
InChIKey
ZLIGBZRXAQNUFO-UHFFFAOYSA-N
Compound name
2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

9
Patents

414.96222 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.96950 180.9
[M+Na]+ 437.95144 191.9
[M-H]- 413.95494 187.6
[M+NH4]+ 432.99604 195.1
[M+K]+ 453.92538 178.2
[M+H-H2O]+ 397.95948 178.7
[M+HCOO]- 459.96042 195.2
[M+CH3COO]- 473.97607 217.4
[M+Na-2H]- 435.93689 182.6
[M]+ 414.96167 202.0
[M]- 414.96277 202.0
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