CID 1051699

676588-52-6

Structural Information

Molecular Formula
C19H22N4O4S
SMILES
COC1=CC=CC(=C1)CSC2=NN=C(N2N)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C19H22N4O4S/c1-24-14-7-5-6-12(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
VUGDNFDOUVQFDQ-UHFFFAOYSA-N
Compound name
3-[(3-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 194.2
[M+Na]+ 425.12539 203.9
[M-H]- 401.12889 201.1
[M+NH4]+ 420.16999 203.5
[M+K]+ 441.09933 199.0
[M+H-H2O]+ 385.13343 184.2
[M+HCOO]- 447.13437 211.3
[M+CH3COO]- 461.15002 224.0
[M+Na-2H]- 423.11084 192.5
[M]+ 402.13562 203.2
[M]- 402.13672 203.2
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.