CID 3559676

577986-60-8

Structural Information

Molecular Formula
C19H22N4O3S
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2N)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C19H22N4O3S/c1-12-7-5-6-8-13(12)11-27-19-22-21-18(23(19)20)14-9-15(24-2)17(26-4)16(10-14)25-3/h5-10H,11,20H2,1-4H3
InChIKey
MCNRLEWBNSJKSO-UHFFFAOYSA-N
Compound name
3-[(2-methylphenyl)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

386.14127 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14855 191.6
[M+Na]+ 409.13049 201.7
[M-H]- 385.13399 198.5
[M+NH4]+ 404.17509 201.7
[M+K]+ 425.10443 196.1
[M+H-H2O]+ 369.13853 181.8
[M+HCOO]- 431.13947 208.5
[M+CH3COO]- 445.15512 221.9
[M+Na-2H]- 407.11594 189.6
[M]+ 386.14072 199.3
[M]- 386.14182 199.3
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.