CID 58764215

3-(difluoromethyl)-1-methyl-1h-1,2,4-triazole-5-carbaldehyde

Structural Information

Molecular Formula
C5H5F2N3O
SMILES
CN1C(=NC(=N1)C(F)F)C=O
InChI
InChI=1S/C5H5F2N3O/c1-10-3(2-11)8-5(9-10)4(6)7/h2,4H,1H3
InChIKey
YNUAUHGCJOBTPT-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

161.04007 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.04735 126.6
[M+Na]+ 184.02929 137.6
[M-H]- 160.03279 124.3
[M+NH4]+ 179.07389 145.4
[M+K]+ 200.00323 136.1
[M+H-H2O]+ 144.03733 117.7
[M+HCOO]- 206.03827 146.5
[M+CH3COO]- 220.05392 177.3
[M+Na-2H]- 182.01474 130.6
[M]+ 161.03952 125.9
[M]- 161.04062 125.9
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