CID 9621710

676537-60-3

Structural Information

Molecular Formula
C22H17FN4OS
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)/C=N/N3C(=NNC3=S)C4=CC=CC=C4F
InChI
InChI=1S/C22H17FN4OS/c23-20-12-5-4-11-19(20)21-25-26-22(29)27(21)24-14-17-9-6-10-18(13-17)28-15-16-7-2-1-3-8-16/h1-14H,15H2,(H,26,29)/b24-14+
InChIKey
FJMIHJQVMYECOJ-ZVHZXABRSA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.11072 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11800 194.4
[M+Na]+ 427.09994 204.3
[M-H]- 403.10344 202.7
[M+NH4]+ 422.14454 203.0
[M+K]+ 443.07388 194.6
[M+H-H2O]+ 387.10798 182.4
[M+HCOO]- 449.10892 211.2
[M+CH3COO]- 463.12457 203.7
[M+Na-2H]- 425.08539 194.7
[M]+ 404.11017 195.4
[M]- 404.11127 195.4
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.