CID 64159154

1408652-31-2

Structural Information

Molecular Formula
C11H7BrFNO3
SMILES
CC1=C(C(=NO1)C2=CC(=C(C=C2)F)Br)C(=O)O
InChI
InChI=1S/C11H7BrFNO3/c1-5-9(11(15)16)10(14-17-5)6-2-3-8(13)7(12)4-6/h2-4H,1H3,(H,15,16)
InChIKey
JJIDIIKHFNDYIN-UHFFFAOYSA-N
Compound name
3-(3-bromo-4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.95932 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.96660 156.2
[M+Na]+ 321.94854 169.8
[M-H]- 297.95204 163.5
[M+NH4]+ 316.99314 174.1
[M+K]+ 337.92248 159.4
[M+H-H2O]+ 281.95658 155.1
[M+HCOO]- 343.95752 175.0
[M+CH3COO]- 357.97317 196.1
[M+Na-2H]- 319.93399 159.9
[M]+ 298.95877 176.2
[M]- 298.95987 176.2
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.