CID 24694705

3-(4-bromo-2-fluorophenyl)-1h-1,2,4-triazol-5-amine

Structural Information

Molecular Formula
C8H6BrFN4
SMILES
C1=CC(=C(C=C1Br)F)C2=NC(=NN2)N
InChI
InChI=1S/C8H6BrFN4/c9-4-1-2-5(6(10)3-4)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14)
InChIKey
JRDOCQNZZSKQAK-UHFFFAOYSA-N
Compound name
5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.97598 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98326 144.6
[M+Na]+ 278.96520 158.1
[M-H]- 254.96870 148.2
[M+NH4]+ 274.00980 162.3
[M+K]+ 294.93914 145.0
[M+H-H2O]+ 238.97324 141.9
[M+HCOO]- 300.97418 163.5
[M+CH3COO]- 314.98983 158.6
[M+Na-2H]- 276.95065 150.5
[M]+ 255.97543 159.4
[M]- 255.97653 159.4
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.