CID 6861332

5-(3-chlorophenyl)-4-{[(e)-(3,4,5-trimethoxyphenyl)methylidene]amino}-4h-1,2,4-triazol-3-yl hydrosulfide

Structural Information

Molecular Formula
C18H17ClN4O3S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H17ClN4O3S/c1-24-14-7-11(8-15(25-2)16(14)26-3)10-20-23-17(21-22-18(23)27)12-5-4-6-13(19)9-12/h4-10H,1-3H3,(H,22,27)/b20-10+
InChIKey
FLECGHYHBVPMOL-KEBDBYFISA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.07098 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07826 194.7
[M+Na]+ 427.06020 209.8
[M+NH4]+ 422.10480 200.7
[M+K]+ 443.03414 201.7
[M-H]- 403.06370 198.9
[M+Na-2H]- 425.04565 202.0
[M]+ 404.07043 198.7
[M]- 404.07153 198.7
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.