CID 6879949

478256-75-6

Structural Information

Molecular Formula
C22H18N4O2S
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC(=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C22H18N4O2S/c1-27-20-13-6-5-12-19(20)21-24-25-22(29)26(21)23-15-16-8-7-11-18(14-16)28-17-9-3-2-4-10-17/h2-15H,1H3,(H,25,29)/b23-15+
InChIKey
XRYIEESEOIAWHB-HZHRSRAPSA-N
Compound name
3-(2-methoxyphenyl)-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

402.11505 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12233 195.2
[M+Na]+ 425.10427 204.7
[M-H]- 401.10777 204.9
[M+NH4]+ 420.14887 203.8
[M+K]+ 441.07821 196.3
[M+H-H2O]+ 385.11231 184.0
[M+HCOO]- 447.11325 213.2
[M+CH3COO]- 461.12890 204.8
[M+Na-2H]- 423.08972 196.2
[M]+ 402.11450 198.4
[M]- 402.11560 198.4
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.