CID 9560693

587006-69-7

Structural Information

Molecular Formula
C21H15FN4OS
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)/C=N/N3C(=NNC3=S)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H15FN4OS/c22-17-11-9-16(10-12-17)20-24-25-21(28)26(20)23-14-15-5-4-8-19(13-15)27-18-6-2-1-3-7-18/h1-14H,(H,25,28)/b23-14+
InChIKey
KELDZOSRPYVEKW-OEAKJJBVSA-N
Compound name
3-(4-fluorophenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.09506 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10234 190.3
[M+Na]+ 413.08428 200.7
[M-H]- 389.08778 198.8
[M+NH4]+ 408.12888 199.5
[M+K]+ 429.05822 191.2
[M+H-H2O]+ 373.09232 178.5
[M+HCOO]- 435.09326 207.5
[M+CH3COO]- 449.10891 200.0
[M+Na-2H]- 411.06973 191.1
[M]+ 390.09451 191.1
[M]- 390.09561 191.1
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.