CID 97046958

1159978-82-1

Structural Information

Molecular Formula
C11H5BrF3NO3
SMILES
C1=CC(=CC=C1C2=NOC(=C2C(=O)O)C(F)(F)F)Br
InChI
InChI=1S/C11H5BrF3NO3/c12-6-3-1-5(2-4-6)8-7(10(17)18)9(19-16-8)11(13,14)15/h1-4H,(H,17,18)
InChIKey
ITXIEESFOXYALY-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

334.9405 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.94778 165.2
[M+Na]+ 357.92972 178.4
[M-H]- 333.93322 169.8
[M+NH4]+ 352.97432 181.4
[M+K]+ 373.90366 167.6
[M+H-H2O]+ 317.93776 162.7
[M+HCOO]- 379.93870 180.5
[M+CH3COO]- 393.95435 199.9
[M+Na-2H]- 355.91517 169.0
[M]+ 334.93995 182.0
[M]- 334.94105 182.0
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

patents stripe