CID 11596977

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

Structural Information

Molecular Formula
C23H17F3N4O
SMILES
CC1=CC=C(C=C1)/C=C/C(=O)C2=C(N(N=N2)C3=C4C=CC=C(C4=NC=C3)C(F)(F)F)C
InChI
InChI=1S/C23H17F3N4O/c1-14-6-8-16(9-7-14)10-11-20(31)21-15(2)30(29-28-21)19-12-13-27-22-17(19)4-3-5-18(22)23(24,25)26/h3-13H,1-2H3/b11-10+
InChIKey
KCFKWRMAZYVZGJ-ZHACJKMWSA-N
Compound name
(E)-3-(4-methylphenyl)-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

422.13544 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14272 203.6
[M+Na]+ 445.12466 215.0
[M-H]- 421.12816 206.3
[M+NH4]+ 440.16926 210.9
[M+K]+ 461.09860 205.5
[M+H-H2O]+ 405.13270 189.4
[M+HCOO]- 467.13364 216.9
[M+CH3COO]- 481.14929 211.7
[M+Na-2H]- 443.11011 204.1
[M]+ 422.13489 203.5
[M]- 422.13599 203.5
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.