CID 63384874

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

Structural Information

Molecular Formula
C9H6BrClFN3
SMILES
CC1=NN=C(N1C2=C(C=C(C=C2)Br)F)Cl
InChI
InChI=1S/C9H6BrClFN3/c1-5-13-14-9(11)15(5)8-3-2-6(10)4-7(8)12/h2-4H,1H3
InChIKey
QDCHWWRAUIIXDW-UHFFFAOYSA-N
Compound name
4-(4-bromo-2-fluorophenyl)-3-chloro-5-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.94177 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.94905 148.7
[M+Na]+ 311.93099 165.1
[M-H]- 287.93449 154.0
[M+NH4]+ 306.97559 167.7
[M+K]+ 327.90493 151.6
[M+H-H2O]+ 271.93903 146.9
[M+HCOO]- 333.93997 163.9
[M+CH3COO]- 347.95562 163.9
[M+Na-2H]- 309.91644 154.1
[M]+ 288.94122 169.3
[M]- 288.94232 169.3
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.