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]+ 403.143446 194.2
[M+Na]+ 425.125388 203.9
[M-H]- 401.128894 201.1
[M+NH4]+ 420.169993 203.5
[M+K]+ 441.099328 199.0
[M+H-H2O]+ 385.133430 184.2
[M+HCOO]- 447.134371 211.3
[M+CH3COO]- 461.150021 224.0
[M+Na-2H]- 423.110836 192.5
[M]+ 402.13562142 203.2
[M]- 402.13671858 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.