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]+ 389.11006 187.9
[M+Na]+ 411.09200 198.1
[M-H]- 387.09550 195.4
[M+NH4]+ 406.13660 200.4
[M+K]+ 427.06594 191.8
[M+H-H2O]+ 371.10004 180.0
[M+HCOO]- 433.10098 202.3
[M+CH3COO]- 447.11663 198.4
[M+Na-2H]- 409.07745 185.1
[M]+ 388.10223 195.9
[M]- 388.10333 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.