CID 6879944

478257-36-2

Structural Information

Molecular Formula
C19H20N4O4S
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=C(C=C(C=C3OC)OC)OC
InChI
InChI=1S/C19H20N4O4S/c1-24-12-9-16(26-3)14(17(10-12)27-4)11-20-23-18(21-22-19(23)28)13-7-5-6-8-15(13)25-2/h5-11H,1-4H3,(H,22,28)/b20-11+
InChIKey
SZYFGGHMYSNWES-RGVLZGJSSA-N
Compound name
3-(2-methoxyphenyl)-4-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.127776 193.9
[M+Na]+ 423.109718 204.2
[M-H]- 399.113224 201.3
[M+NH4]+ 418.154323 203.4
[M+K]+ 439.083658 198.4
[M+H-H2O]+ 383.117760 183.9
[M+HCOO]- 445.118701 211.9
[M+CH3COO]- 459.134351 222.6
[M+Na-2H]- 421.095166 192.9
[M]+ 400.11995142 202.3
[M]- 400.12104858 202.3
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.