CID 658120

3-(3-bromophenyl)-6,7,8,9-tetrahydro-5h-[1,2,4]triazolo[4,3-a]azepine

Structural Information

Molecular Formula
C13H14BrN3
SMILES
C1CCC2=NN=C(N2CC1)C3=CC(=CC=C3)Br
InChI
InChI=1S/C13H14BrN3/c14-11-6-4-5-10(9-11)13-16-15-12-7-2-1-3-8-17(12)13/h4-6,9H,1-3,7-8H2
InChIKey
NZYZRDCUROHPJS-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

24
Patents

291.0371 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.044376 156.9
[M+Na]+ 314.026318 167.1
[M-H]- 290.029824 164.1
[M+NH4]+ 309.070923 174.1
[M+K]+ 330.000258 159.0
[M+H-H2O]+ 274.034360 154.6
[M+HCOO]- 336.035301 173.2
[M+CH3COO]- 350.050951 169.7
[M+Na-2H]- 312.011766 162.7
[M]+ 291.03655142 169.9
[M]- 291.03764858 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe