CID 13563301

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

Structural Information

Molecular Formula
C4H2ClF3N2O
SMILES
C(C1=NC(=NO1)C(F)(F)F)Cl
InChI
InChI=1S/C4H2ClF3N2O/c5-1-2-9-3(10-11-2)4(6,7)8/h1H2
InChIKey
WACHKVQSVMCWOH-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

185.98077 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.98805 127.2
[M+Na]+ 208.96999 138.8
[M-H]- 184.97349 125.3
[M+NH4]+ 204.01459 145.8
[M+K]+ 224.94393 136.8
[M+H-H2O]+ 168.97803 119.0
[M+HCOO]- 230.97897 141.2
[M+CH3COO]- 244.99462 176.6
[M+Na-2H]- 206.95544 134.2
[M]+ 185.98022 126.9
[M]- 185.98132 126.9
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