CID 83875032

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

Structural Information

Molecular Formula
C5H4F3N3O
SMILES
C1=NN=C(N1CC(F)(F)F)C=O
InChI
InChI=1S/C5H4F3N3O/c6-5(7,8)2-11-3-9-10-4(11)1-12/h1,3H,2H2
InChIKey
NYJCIWHWRLURLW-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.03064 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.03792 130.2
[M+Na]+ 202.01986 141.0
[M-H]- 178.02336 126.5
[M+NH4]+ 197.06446 148.2
[M+K]+ 217.99380 139.1
[M+H-H2O]+ 162.02790 120.7
[M+HCOO]- 224.02884 148.5
[M+CH3COO]- 238.04449 177.8
[M+Na-2H]- 200.00531 136.3
[M]+ 179.03009 127.9
[M]- 179.03119 127.9
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

No patent data available for this compound.