CID 1051732

578750-07-9

Structural Information

Molecular Formula
C19H22N4O4S
SMILES
COC1=CC=C(C=C1)CSC2=NN=C(N2N)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C19H22N4O4S/c1-24-14-7-5-12(6-8-14)11-28-19-22-21-18(23(19)20)13-9-15(25-2)17(27-4)16(10-13)26-3/h5-10H,11,20H2,1-4H3
InChIKey
MXOWQCQWQOQRPA-UHFFFAOYSA-N
Compound name
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.13617 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14345 196.5
[M+Na]+ 425.12539 209.8
[M+NH4]+ 420.16999 202.0
[M+K]+ 441.09933 203.4
[M-H]- 401.12889 200.6
[M+Na-2H]- 423.11084 203.0
[M]+ 402.13562 199.9
[M]- 402.13672 199.9
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.