CID 65810034

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

Structural Information

Molecular Formula
C9H6BrN3O
SMILES
C1=CC(=CC(=C1)Br)N2C=C(N=N2)C=O
InChI
InChI=1S/C9H6BrN3O/c10-7-2-1-3-9(4-7)13-5-8(6-14)11-12-13/h1-6H
InChIKey
IJTOJDKUOZYGBL-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)triazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.96942 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.976696 142.1
[M+Na]+ 273.958638 155.9
[M-H]- 249.962144 148.3
[M+NH4]+ 269.003243 161.0
[M+K]+ 289.932578 144.7
[M+H-H2O]+ 233.966680 140.6
[M+HCOO]- 295.967621 163.2
[M+CH3COO]- 309.983271 157.5
[M+Na-2H]- 271.944086 149.9
[M]+ 250.96887142 162.0
[M]- 250.96996858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.