CID 11030406

214540-44-0

Structural Information

Molecular Formula
C3H3BrFN3
SMILES
CN1C(=NC(=N1)Br)F
InChI
InChI=1S/C3H3BrFN3/c1-8-3(5)6-2(4)7-8/h1H3
InChIKey
CQEWQFJHBQQXJR-UHFFFAOYSA-N
Compound name
3-bromo-5-fluoro-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.94943 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.95671 123.1
[M+Na]+ 201.93865 138.3
[M-H]- 177.94215 125.4
[M+NH4]+ 196.98325 145.2
[M+K]+ 217.91259 128.4
[M+H-H2O]+ 161.94669 121.9
[M+HCOO]- 223.94763 143.3
[M+CH3COO]- 237.96328 177.6
[M+Na-2H]- 199.92410 131.2
[M]+ 178.94888 141.4
[M]- 178.94998 141.4
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.