CID 97046844

1159978-83-2

Structural Information

Molecular Formula
C12H8F3NO4
SMILES
COC1=CC=C(C=C1)C2=NOC(=C2C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H8F3NO4/c1-19-7-4-2-6(3-5-7)9-8(11(17)18)10(20-16-9)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKey
ATLKCDMUQMRNNN-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

287.04053 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04781 156.2
[M+Na]+ 310.02975 166.2
[M-H]- 286.03325 158.2
[M+NH4]+ 305.07435 170.4
[M+K]+ 326.00369 164.3
[M+H-H2O]+ 270.03779 147.2
[M+HCOO]- 332.03873 173.5
[M+CH3COO]- 346.05438 195.8
[M+Na-2H]- 308.01520 159.2
[M]+ 287.03998 156.2
[M]- 287.04108 156.2
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

patents stripe