CID 82489224

1368886-77-4

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]+ 278.028726 158.7
[M+Na]+ 300.010668 172.5
[M-H]- 276.014174 166.6
[M+NH4]+ 295.055273 171.5
[M+K]+ 315.984608 158.9
[M+H-H2O]+ 260.018710 156.7
[M+HCOO]- 322.019651 177.8
[M+CH3COO]- 336.035301 171.9
[M+Na-2H]- 297.996116 164.1
[M]+ 277.02090142 177.1
[M]- 277.02199858 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.