CID 11626621

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

Structural Information

Molecular Formula
C22H14F3N5O3
SMILES
CC1=C(N=NN1C2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C(=O)/C=C/C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H14F3N5O3/c1-13-20(19(31)10-7-14-5-8-15(9-6-14)30(32)33)27-28-29(13)18-11-12-26-21-16(18)3-2-4-17(21)22(23,24)25/h2-12H,1H3/b10-7+
InChIKey
TVWHWYJVOODIDV-JXMROGBWSA-N
Compound name
(E)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.1049 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.11218 204.3
[M+Na]+ 476.09412 213.1
[M-H]- 452.09762 207.4
[M+NH4]+ 471.13872 209.0
[M+K]+ 492.06806 200.9
[M+H-H2O]+ 436.10216 194.4
[M+HCOO]- 498.10310 218.9
[M+CH3COO]- 512.11875 225.2
[M+Na-2H]- 474.07957 209.1
[M]+ 453.10435 202.0
[M]- 453.10545 202.0
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.