CID 11532324

Nsc736152

Structural Information

Molecular Formula
C22H14ClF3N4O
SMILES
CC1=C(N=NN1C2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C(=O)/C=C/C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H14ClF3N4O/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
CRHOWRCLPIUCND-JXMROGBWSA-N
Compound name
(E)-3-(4-chlorophenyl)-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

442.0808 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.08808 203.9
[M+Na]+ 465.07002 216.4
[M-H]- 441.07352 206.4
[M+NH4]+ 460.11462 211.3
[M+K]+ 481.04396 205.9
[M+H-H2O]+ 425.07806 189.7
[M+HCOO]- 487.07900 213.0
[M+CH3COO]- 501.09465 212.0
[M+Na-2H]- 463.05547 204.6
[M]+ 442.08025 205.8
[M]- 442.08135 205.8
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.