CID 74890143

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

Structural Information

Molecular Formula
C4H3BrF3N3
SMILES
CN1C(=NC(=N1)C(F)(F)F)Br
InChI
InChI=1S/C4H3BrF3N3/c1-11-3(5)9-2(10-11)4(6,7)8/h1H3
InChIKey
ICJZTZADIAJBQD-UHFFFAOYSA-N
Compound name
5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

228.94624 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.95352 136.7
[M+Na]+ 251.93546 151.9
[M-H]- 227.93896 136.6
[M+NH4]+ 246.98006 156.9
[M+K]+ 267.90940 141.1
[M+H-H2O]+ 211.94350 134.1
[M+HCOO]- 273.94444 153.0
[M+CH3COO]- 287.96009 185.3
[M+Na-2H]- 249.92091 143.4
[M]+ 228.94569 152.4
[M]- 228.94679 152.4
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

patents stripe