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]+ 251.97670 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.