CID 82489224

5-((2-bromophenyl)methyl)-3-cyclopropyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C12H12BrN3
SMILES
C1CC1C2=NNC(=N2)CC3=CC=CC=C3Br
InChI
InChI=1S/C12H12BrN3/c13-10-4-2-1-3-9(10)7-11-14-12(16-15-11)8-5-6-8/h1-4,8H,5-7H2,(H,14,15,16)
InChIKey
MORJNSFRNVCIOJ-UHFFFAOYSA-N
Compound name
5-[(2-bromophenyl)methyl]-3-cyclopropyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.02145 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.02873 158.7
[M+Na]+ 300.01067 172.5
[M-H]- 276.01417 166.6
[M+NH4]+ 295.05527 171.5
[M+K]+ 315.98461 158.9
[M+H-H2O]+ 260.01871 156.7
[M+HCOO]- 322.01965 177.8
[M+CH3COO]- 336.03530 171.9
[M+Na-2H]- 297.99612 164.1
[M]+ 277.02090 177.1
[M]- 277.02200 177.1
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.