CID 5387696

Nsc625826

Structural Information

Molecular Formula
C22H17F3N4O3S
SMILES
COC1=CC=C(C=C1)/C=C\2/C(=O)N3C(=NN=C3S2)CCC(=O)NC4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C22H17F3N4O3S/c1-32-16-7-5-13(6-8-16)11-17-20(31)29-18(27-28-21(29)33-17)9-10-19(30)26-15-4-2-3-14(12-15)22(23,24)25/h2-8,11-12H,9-10H2,1H3,(H,26,30)/b17-11-
InChIKey
ZGSQXJDKPNRYSI-BOPFTXTBSA-N
Compound name
3-[(6Z)-6-[(4-methoxyphenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.09735 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.10463 209.4
[M+Na]+ 497.08657 220.5
[M-H]- 473.09007 214.6
[M+NH4]+ 492.13117 218.6
[M+K]+ 513.06051 213.0
[M+H-H2O]+ 457.09461 198.4
[M+HCOO]- 519.09555 222.9
[M+CH3COO]- 533.11120 232.3
[M+Na-2H]- 495.07202 207.4
[M]+ 474.09680 213.9
[M]- 474.09790 213.9
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.