CID 11561845

5-methyl-1-(8-trifluoromethyl-quinolin-4-yl)-1h-[1,2,3]triazole-4-carboxylic acid (4-nitro-benzylidene)-hydrazide

Structural Information

Molecular Formula
C21H14F3N7O3
SMILES
CC1=C(N=NN1C2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C(=O)N/N=C/C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H14F3N7O3/c1-12-18(20(32)28-26-11-13-5-7-14(8-6-13)31(33)34)27-29-30(12)17-9-10-25-19-15(17)3-2-4-16(19)21(22,23)24/h2-11H,1H3,(H,28,32)/b26-11+
InChIKey
QCAVEHFXZHCCOZ-KBKYJPHKSA-N
Compound name
5-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.11102 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.11830 203.5
[M+Na]+ 492.10024 211.2
[M-H]- 468.10374 208.2
[M+NH4]+ 487.14484 207.6
[M+K]+ 508.07418 200.2
[M+H-H2O]+ 452.10828 193.1
[M+HCOO]- 514.10922 222.0
[M+CH3COO]- 528.12487 233.8
[M+Na-2H]- 490.08569 211.5
[M]+ 469.11047 201.4
[M]- 469.11157 201.4
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.