CID 165606151

4-bromo-5-(difluoromethyl)-2-ethyl-2h-1,2,3-triazole

Structural Information

Molecular Formula
C5H6BrF2N3
SMILES
CCN1N=C(C(=N1)Br)C(F)F
InChI
InChI=1S/C5H6BrF2N3/c1-2-11-9-3(5(7)8)4(6)10-11/h5H,2H2,1H3
InChIKey
QLVXKEWECOYZSO-UHFFFAOYSA-N
Compound name
4-bromo-5-(difluoromethyl)-2-ethyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.97131 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.97859 136.1
[M+Na]+ 247.96053 150.2
[M-H]- 223.96403 136.9
[M+NH4]+ 243.00513 156.4
[M+K]+ 263.93447 139.7
[M+H-H2O]+ 207.96857 133.6
[M+HCOO]- 269.96951 153.8
[M+CH3COO]- 283.98516 186.5
[M+Na-2H]- 245.94598 141.4
[M]+ 224.97076 153.4
[M]- 224.97186 153.4
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.