CID 9660649

677754-65-3

Structural Information

Molecular Formula
C23H19FN4O2S
SMILES
COC1=C(C=CC(=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F)OCC4=CC=CC=C4
InChI
InChI=1S/C23H19FN4O2S/c1-29-21-13-17(11-12-20(21)30-15-16-7-3-2-4-8-16)14-25-28-22(26-27-23(28)31)18-9-5-6-10-19(18)24/h2-14H,15H2,1H3,(H,27,31)/b25-14+
InChIKey
HWABTFZEKLXVQE-AFUMVMLFSA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.12128 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12856 202.6
[M+Na]+ 457.11050 212.4
[M-H]- 433.11400 211.1
[M+NH4]+ 452.15510 210.0
[M+K]+ 473.08444 203.3
[M+H-H2O]+ 417.11854 190.3
[M+HCOO]- 479.11948 219.1
[M+CH3COO]- 493.13513 211.5
[M+Na-2H]- 455.09595 201.8
[M]+ 434.12073 205.6
[M]- 434.12183 205.6
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.