CID 662382

618412-12-7

Structural Information

Molecular Formula
C18H20N4O3S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OC)OC)C3=CC=CS3
InChI
InChI=1S/C18H20N4O3S2/c1-4-22-17(15-6-5-9-26-15)20-21-18(22)27-11-16(23)19-12-7-8-13(24-2)14(10-12)25-3/h5-10H,4,11H2,1-3H3,(H,19,23)
InChIKey
DAAKEPVZYJKZQV-UHFFFAOYSA-N
Compound name
N-(3,4-dimethoxyphenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

404.0977 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10498 191.5
[M+Na]+ 427.08692 201.9
[M-H]- 403.09042 199.3
[M+NH4]+ 422.13152 203.3
[M+K]+ 443.06086 196.3
[M+H-H2O]+ 387.09496 183.7
[M+HCOO]- 449.09590 205.9
[M+CH3COO]- 463.11155 220.1
[M+Na-2H]- 425.07237 188.3
[M]+ 404.09715 201.1
[M]- 404.09825 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe