CID 72218174

1393540-44-7

Structural Information

Molecular Formula
C6H6F3N3O
SMILES
CC(=O)C1=CN(N=N1)CC(F)(F)F
InChI
InChI=1S/C6H6F3N3O/c1-4(13)5-2-12(11-10-5)3-6(7,8)9/h2H,3H2,1H3
InChIKey
CSCYZBGTHQQFLN-UHFFFAOYSA-N
Compound name
1-[1-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.0463 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.05358 134.7
[M+Na]+ 216.03552 144.9
[M-H]- 192.03902 131.0
[M+NH4]+ 211.08012 152.1
[M+K]+ 232.00946 143.2
[M+H-H2O]+ 176.04356 125.1
[M+HCOO]- 238.04450 151.7
[M+CH3COO]- 252.06015 181.6
[M+Na-2H]- 214.02097 139.1
[M]+ 193.04575 132.2
[M]- 193.04685 132.2
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.