CID 46087146

5-(4-tert-butylphenyl)-n-(2,2,3,3,4,4,4-heptafluorobutyl)-1,2-oxazole-3-carboxamide

Structural Information

Molecular Formula
C18H17F7N2O2
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C18H17F7N2O2/c1-15(2,3)11-6-4-10(5-7-11)13-8-12(27-29-13)14(28)26-9-16(19,20)17(21,22)18(23,24)25/h4-8H,9H2,1-3H3,(H,26,28)
InChIKey
PXIPJQUDARNNQU-UHFFFAOYSA-N
Compound name
5-(4-tert-butylphenyl)-N-(2,2,3,3,4,4,4-heptafluorobutyl)-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

426.11783 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.12511 191.8
[M+Na]+ 449.10705 199.5
[M-H]- 425.11055 189.5
[M+NH4]+ 444.15165 200.6
[M+K]+ 465.08099 196.0
[M+H-H2O]+ 409.11509 179.4
[M+HCOO]- 471.11603 200.0
[M+CH3COO]- 485.13168 226.9
[M+Na-2H]- 447.09250 194.4
[M]+ 426.11728 184.6
[M]- 426.11838 184.6
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.