CID 16074335

1-(4-bromophenyl)-1h-1,2,3-triazole-4-carbaldehyde

Structural Information

Molecular Formula
C9H6BrN3O
SMILES
C1=CC(=CC=C1N2C=C(N=N2)C=O)Br
InChI
InChI=1S/C9H6BrN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-6H
InChIKey
BTQYPLKFLNXZTD-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)triazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

250.96942 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.97670 142.1
[M+Na]+ 273.95864 155.9
[M-H]- 249.96214 148.3
[M+NH4]+ 269.00324 161.0
[M+K]+ 289.93258 144.7
[M+H-H2O]+ 233.96668 140.6
[M+HCOO]- 295.96762 163.2
[M+CH3COO]- 309.98327 157.5
[M+Na-2H]- 271.94409 149.9
[M]+ 250.96887 162.0
[M]- 250.96997 162.0
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