CID 84662356

3-bromo-1-methyl-1h-1,2,4-triazole-5-carbaldehyde

Structural Information

Molecular Formula
C4H4BrN3O
SMILES
CN1C(=NC(=N1)Br)C=O
InChI
InChI=1S/C4H4BrN3O/c1-8-3(2-9)6-4(5)7-8/h2H,1H3
InChIKey
DLOWXROOEKFUBH-UHFFFAOYSA-N
Compound name
5-bromo-2-methyl-1,2,4-triazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

188.95377 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.96105 125.5
[M+Na]+ 211.94299 140.4
[M-H]- 187.94649 129.0
[M+NH4]+ 206.98759 147.2
[M+K]+ 227.91693 130.6
[M+H-H2O]+ 171.95103 124.9
[M+HCOO]- 233.95197 146.7
[M+CH3COO]- 247.96762 178.9
[M+Na-2H]- 209.92844 133.8
[M]+ 188.95322 145.9
[M]- 188.95432 145.9
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

patents stripe