CID 9627139

N-isopropyl-n-phenyl-2-[4-((e)-{[5-thioxo-3-(trifluoromethyl)-1,5-dihydro-4h-1,2,4-triazol-4-yl]imino}methyl)phenoxy]acetamide

Structural Information

Molecular Formula
C21H20F3N5O2S
SMILES
CC(C)N(C1=CC=CC=C1)C(=O)COC2=CC=C(C=C2)/C=N/N3C(=NNC3=S)C(F)(F)F
InChI
InChI=1S/C21H20F3N5O2S/c1-14(2)28(16-6-4-3-5-7-16)18(30)13-31-17-10-8-15(9-11-17)12-25-29-19(21(22,23)24)26-27-20(29)32/h3-12,14H,13H2,1-2H3,(H,27,32)/b25-12+
InChIKey
GRLKXVPYYUQHAH-BRJLIKDPSA-N
Compound name
N-phenyl-N-propan-2-yl-2-[4-[(E)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.12897 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13625 205.7
[M+Na]+ 486.11819 212.4
[M-H]- 462.12169 209.5
[M+NH4]+ 481.16279 212.0
[M+K]+ 502.09213 206.0
[M+H-H2O]+ 446.12623 192.7
[M+HCOO]- 508.12717 217.6
[M+CH3COO]- 522.14282 236.5
[M+Na-2H]- 484.10364 203.7
[M]+ 463.12842 206.0
[M]- 463.12952 206.0
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.