CID 118106704

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

Structural Information

Molecular Formula
C9H4BrClF3N3
SMILES
C1=CC(=C(C=C1Cl)Br)N2C=C(N=N2)C(F)(F)F
InChI
InChI=1S/C9H4BrClF3N3/c10-6-3-5(11)1-2-7(6)17-4-8(15-16-17)9(12,13)14/h1-4H
InChIKey
UPYMLXKJNVYVFS-UHFFFAOYSA-N
Compound name
1-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

324.9229 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.93018 157.6
[M+Na]+ 347.91212 173.5
[M-H]- 323.91562 160.4
[M+NH4]+ 342.95672 174.8
[M+K]+ 363.88606 159.5
[M+H-H2O]+ 307.92016 154.2
[M+HCOO]- 369.92110 169.2
[M+CH3COO]- 383.93675 199.4
[M+Na-2H]- 345.89757 162.9
[M]+ 324.92235 175.1
[M]- 324.92345 175.1
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