CID 82486930

3-[2-(3-bromophenyl)ethyl]-4-methyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C11H12BrN3
SMILES
CN1C=NN=C1CCC2=CC(=CC=C2)Br
InChI
InChI=1S/C11H12BrN3/c1-15-8-13-14-11(15)6-5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3
InChIKey
ZHTXTHKVSCVJOK-UHFFFAOYSA-N
Compound name
3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

265.02145 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.02873 149.7
[M+Na]+ 288.01067 162.7
[M-H]- 264.01417 155.6
[M+NH4]+ 283.05527 168.3
[M+K]+ 303.98461 151.1
[M+H-H2O]+ 248.01871 147.9
[M+HCOO]- 310.01965 169.8
[M+CH3COO]- 324.03530 164.4
[M+Na-2H]- 285.99612 156.5
[M]+ 265.02090 169.6
[M]- 265.02200 169.6
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

patents stripe