CID 43805700

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

Structural Information

Molecular Formula
C9H7BrClN3
SMILES
CC1=NC(=NN1)C2=C(C=C(C=C2)Br)Cl
InChI
InChI=1S/C9H7BrClN3/c1-5-12-9(14-13-5)7-3-2-6(10)4-8(7)11/h2-4H,1H3,(H,12,13,14)
InChIKey
WPYPETXIJOAIIL-UHFFFAOYSA-N
Compound name
3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.9512 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.95848 146.5
[M+Na]+ 293.94042 161.5
[M-H]- 269.94392 151.4
[M+NH4]+ 288.98502 165.2
[M+K]+ 309.91436 147.6
[M+H-H2O]+ 253.94846 145.6
[M+HCOO]- 315.94940 161.2
[M+CH3COO]- 329.96505 161.2
[M+Na-2H]- 291.92587 152.7
[M]+ 270.95065 165.9
[M]- 270.95175 165.9
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.