CID 9634405

478256-65-4

Structural Information

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

400.1205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12778 193.9
[M+Na]+ 423.10972 204.2
[M-H]- 399.11322 201.3
[M+NH4]+ 418.15432 203.4
[M+K]+ 439.08366 198.4
[M+H-H2O]+ 383.11776 183.9
[M+HCOO]- 445.11870 211.9
[M+CH3COO]- 459.13435 222.6
[M+Na-2H]- 421.09517 192.9
[M]+ 400.11995 202.3
[M]- 400.12105 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.