CID 66213782

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

Structural Information

Molecular Formula
C5H4F3N3O
SMILES
C1=C(N=NN1CC(F)(F)F)C=O
InChI
InChI=1S/C5H4F3N3O/c6-5(7,8)3-11-1-4(2-12)9-10-11/h1-2H,3H2
InChIKey
WVZAFVKPTIJEQN-UHFFFAOYSA-N
Compound name
1-(2,2,2-trifluoroethyl)triazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

179.03064 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.037916 130.2
[M+Na]+ 202.019858 141.0
[M-H]- 178.023364 126.5
[M+NH4]+ 197.064463 148.2
[M+K]+ 217.993798 139.1
[M+H-H2O]+ 162.027900 120.7
[M+HCOO]- 224.028841 148.5
[M+CH3COO]- 238.044491 177.8
[M+Na-2H]- 200.005306 136.3
[M]+ 179.03009142 127.9
[M]- 179.03118858 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

patents stripe