CID 2001317

3-(3,4-dimethoxyphenyl)-5-((3-methoxybenzyl)thio)-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula
C18H20N4O3S
SMILES
COC1=C(C=C(C=C1)C2=NN=C(N2N)SCC3=CC(=CC=C3)OC)OC
InChI
InChI=1S/C18H20N4O3S/c1-23-14-6-4-5-12(9-14)11-26-18-21-20-17(22(18)19)13-7-8-15(24-2)16(10-13)25-3/h4-10H,11,19H2,1-3H3
InChIKey
UBHFHCKMFNGIBD-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.13288 188.0
[M+Na]+ 395.11482 201.7
[M+NH4]+ 390.15942 194.2
[M+K]+ 411.08876 194.8
[M-H]- 371.11832 192.5
[M+Na-2H]- 393.10027 195.5
[M]+ 372.12505 191.6
[M]- 372.12615 191.6
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.