CID 51603

Brocrinat

Structural Information

Molecular Formula
C15H9BrFNO4
SMILES
C1=CC=C(C(=C1)C2=NOC3=C2C=CC(=C3Br)OCC(=O)O)F
InChI
InChI=1S/C15H9BrFNO4/c16-13-11(21-7-12(19)20)6-5-9-14(18-22-15(9)13)8-3-1-2-4-10(8)17/h1-6H,7H2,(H,19,20)
InChIKey
QWOLGQYXAQSNAE-UHFFFAOYSA-N
Compound name
2-[[7-bromo-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

597
Patents

364.9699 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.977176 173.5
[M+Na]+ 387.959118 187.0
[M-H]- 363.962624 181.6
[M+NH4]+ 383.003723 189.5
[M+K]+ 403.933058 176.5
[M+H-H2O]+ 347.967160 171.7
[M+HCOO]- 409.968101 192.1
[M+CH3COO]- 423.983751 207.0
[M+Na-2H]- 385.944566 178.5
[M]+ 364.96935142 196.3
[M]- 364.97044858 196.3
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