CID 75176213

1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1h-1,2,3-triazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C12H10F3N3O
SMILES
CC(=O)C1=CN(N=N1)CC2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C12H10F3N3O/c1-8(19)11-7-18(17-16-11)6-9-3-2-4-10(5-9)12(13,14)15/h2-5,7H,6H2,1H3
InChIKey
DTOOQHNUJFCZNK-UHFFFAOYSA-N
Compound name
1-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0776 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08488 156.1
[M+Na]+ 292.06682 165.9
[M-H]- 268.07032 155.6
[M+NH4]+ 287.11142 170.2
[M+K]+ 308.04076 161.7
[M+H-H2O]+ 252.07486 144.9
[M+HCOO]- 314.07580 172.5
[M+CH3COO]- 328.09145 196.2
[M+Na-2H]- 290.05227 158.9
[M]+ 269.07705 153.7
[M]- 269.07815 153.7
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.