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]+ 194.053576 134.7
[M+Na]+ 216.035518 144.9
[M-H]- 192.039024 131.0
[M+NH4]+ 211.080123 152.1
[M+K]+ 232.009458 143.2
[M+H-H2O]+ 176.043560 125.1
[M+HCOO]- 238.044501 151.7
[M+CH3COO]- 252.060151 181.6
[M+Na-2H]- 214.020966 139.1
[M]+ 193.04575142 132.2
[M]- 193.04684858 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.