CID 21134654

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

Structural Information

Molecular Formula
C3HBrF3N3
SMILES
C1(=NC(=NN1)Br)C(F)(F)F
InChI
InChI=1S/C3HBrF3N3/c4-2-8-1(9-10-2)3(5,6)7/h(H,8,9,10)
InChIKey
ZHLNRDIDHQSRLT-UHFFFAOYSA-N
Compound name
3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

214.93059 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.93787 133.2
[M+Na]+ 237.91981 147.5
[M-H]- 213.92331 131.7
[M+NH4]+ 232.96441 152.9
[M+K]+ 253.89375 136.2
[M+H-H2O]+ 197.92785 130.7
[M+HCOO]- 259.92879 148.4
[M+CH3COO]- 273.94444 178.9
[M+Na-2H]- 235.90526 140.6
[M]+ 214.93004 146.5
[M]- 214.93114 146.5
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

patents stripe