CID 11567471

(e)-3-(2-furyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one

Structural Information

Molecular Formula
C20H13F3N4O2
SMILES
CC1=C(N=NN1C2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C(=O)/C=C/C4=CC=CO4
InChI
InChI=1S/C20H13F3N4O2/c1-12-18(17(28)8-7-13-4-3-11-29-13)25-26-27(12)16-9-10-24-19-14(16)5-2-6-15(19)20(21,22)23/h2-11H,1H3/b8-7+
InChIKey
ZPNCCNTVHVFGCG-BQYQJAHWSA-N
Compound name
(E)-3-(furan-2-yl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.09906 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10634 191.3
[M+Na]+ 421.08828 203.1
[M-H]- 397.09178 195.5
[M+NH4]+ 416.13288 200.2
[M+K]+ 437.06222 196.7
[M+H-H2O]+ 381.09632 179.0
[M+HCOO]- 443.09726 206.2
[M+CH3COO]- 457.11291 201.0
[M+Na-2H]- 419.07373 191.7
[M]+ 398.09851 193.0
[M]- 398.09961 193.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.