CID 1994936

566895-41-8

Structural Information

Molecular Formula
C18H20N4O2S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2OCC)C3=CC=CS3
InChI
InChI=1S/C18H20N4O2S2/c1-3-22-17(15-10-7-11-25-15)20-21-18(22)26-12-16(23)19-13-8-5-6-9-14(13)24-4-2/h5-11H,3-4,12H2,1-2H3,(H,19,23)
InChIKey
QTNFNLLXNFNYTK-UHFFFAOYSA-N
Compound name
N-(2-ethoxyphenyl)-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

0
References

0
Patents

388.10278 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.110056 187.9
[M+Na]+ 411.091998 198.1
[M-H]- 387.095504 195.4
[M+NH4]+ 406.136603 200.4
[M+K]+ 427.065938 191.8
[M+H-H2O]+ 371.100040 180.0
[M+HCOO]- 433.100981 202.3
[M+CH3COO]- 447.116631 198.4
[M+Na-2H]- 409.077446 185.1
[M]+ 388.10223142 195.9
[M]- 388.10332858 195.9
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.