CID 69907933

2-(1-chloroethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C5H4ClF3N2O
SMILES
CC(C1=NN=C(O1)C(F)(F)F)Cl
InChI
InChI=1S/C5H4ClF3N2O/c1-2(6)3-10-11-4(12-3)5(7,8)9/h2H,1H3
InChIKey
WSULFVXKZINGRT-UHFFFAOYSA-N
Compound name
2-(1-chloroethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

199.99643 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.00371 131.7
[M+Na]+ 222.98565 142.7
[M-H]- 198.98915 129.9
[M+NH4]+ 218.03025 149.7
[M+K]+ 238.95959 140.9
[M+H-H2O]+ 182.99369 123.5
[M+HCOO]- 244.99463 144.5
[M+CH3COO]- 259.01028 180.5
[M+Na-2H]- 220.97110 137.1
[M]+ 199.99588 131.3
[M]- 199.99698 131.3
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

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