CID 16074345

1-(4-bromophenyl)-4-(difluoromethyl)triazole

Structural Information

Molecular Formula
C9H6BrF2N3
SMILES
C1=CC(=CC=C1N2C=C(N=N2)C(F)F)Br
InChI
InChI=1S/C9H6BrF2N3/c10-6-1-3-7(4-2-6)15-5-8(9(11)12)13-14-15/h1-5,9H
InChIKey
QIUUQGQIRHLQIZ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-4-(difluoromethyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

272.9713 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97858 148.2
[M+Na]+ 295.96052 161.7
[M-H]- 271.96402 151.9
[M+NH4]+ 291.00512 166.2
[M+K]+ 311.93446 150.0
[M+H-H2O]+ 255.96856 145.0
[M+HCOO]- 317.96950 166.0
[M+CH3COO]- 331.98515 162.3
[M+Na-2H]- 293.94597 153.6
[M]+ 272.97075 164.8
[M]- 272.97185 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe