CID 387516

Nsc681327

Structural Information

Molecular Formula
C20H14F3N5O
SMILES
CC1=C(N=NN1C2=C3C=CC(=CC3=NC=C2)C(F)(F)F)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C20H14F3N5O/c1-12-18(19(29)25-14-5-3-2-4-6-14)26-27-28(12)17-9-10-24-16-11-13(20(21,22)23)7-8-15(16)17/h2-11H,1H3,(H,25,29)
InChIKey
LNGAXPDIBURMAO-UHFFFAOYSA-N
Compound name
5-methyl-N-phenyl-1-[7-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.11505 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12233 192.6
[M+Na]+ 420.10427 203.3
[M-H]- 396.10777 195.6
[M+NH4]+ 415.14887 200.5
[M+K]+ 436.07821 195.1
[M+H-H2O]+ 380.11231 178.6
[M+HCOO]- 442.11325 208.0
[M+CH3COO]- 456.12890 201.2
[M+Na-2H]- 418.08972 196.6
[M]+ 397.11450 191.4
[M]- 397.11560 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.