CID 11553653

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

Structural Information

Molecular Formula
C22H14F4N4O
SMILES
CC1=C(N=NN1C2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C(=O)/C=C/C4=CC=C(C=C4)F
InChI
InChI=1S/C22H14F4N4O/c1-13-20(19(31)10-7-14-5-8-15(23)9-6-14)28-29-30(13)18-11-12-27-21-16(18)3-2-4-17(21)22(24,25)26/h2-12H,1H3/b10-7+
InChIKey
PTQLHOIFCPVMMV-JXMROGBWSA-N
Compound name
(E)-3-(4-fluorophenyl)-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

426.11038 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.11766 201.9
[M+Na]+ 449.09960 213.8
[M-H]- 425.10310 203.5
[M+NH4]+ 444.14420 209.0
[M+K]+ 465.07354 204.0
[M+H-H2O]+ 409.10764 186.9
[M+HCOO]- 471.10858 214.6
[M+CH3COO]- 485.12423 209.9
[M+Na-2H]- 447.08505 202.4
[M]+ 426.10983 200.5
[M]- 426.11093 200.5
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.