CID 379612

Nsc664316

Structural Information

Molecular Formula
C13H11F6NO
SMILES
CC1=CC2=C(C=C1C)OC(=N2)CC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C13H11F6NO/c1-6-3-8-9(4-7(6)2)21-11(20-8)5-10(12(14,15)16)13(17,18)19/h3-4,10H,5H2,1-2H3
InChIKey
JCOWKOLVSDNUKY-UHFFFAOYSA-N
Compound name
5,6-dimethyl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0745 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08178 163.5
[M+Na]+ 334.06372 175.4
[M-H]- 310.06722 160.9
[M+NH4]+ 329.10832 179.2
[M+K]+ 350.03766 171.8
[M+H-H2O]+ 294.07176 153.0
[M+HCOO]- 356.07270 176.1
[M+CH3COO]- 370.08835 205.7
[M+Na-2H]- 332.04917 166.7
[M]+ 311.07395 160.5
[M]- 311.07505 160.5
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.