CID 4463981

5-(trifluoromethyl)isoxazole

Structural Information

Molecular Formula
C4H2F3NO
SMILES
C1=C(ON=C1)C(F)(F)F
InChI
InChI=1S/C4H2F3NO/c5-4(6,7)3-1-2-8-9-3/h1-2H
InChIKey
RRDBQTDHQONBBG-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

137.00885 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.01613 117.3
[M+Na]+ 159.99807 127.4
[M-H]- 136.00157 116.8
[M+NH4]+ 155.04267 138.2
[M+K]+ 175.97201 127.6
[M+H-H2O]+ 120.00611 109.7
[M+HCOO]- 182.00705 137.5
[M+CH3COO]- 196.02270 168.9
[M+Na-2H]- 157.98352 125.7
[M]+ 137.00830 114.5
[M]- 137.00940 114.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe