CID 1978949

573972-48-2

Structural Information

Molecular Formula
C17H17ClN4O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OC)Cl)C3=CC=CO3
InChI
InChI=1S/C17H17ClN4O3S/c1-3-22-16(14-5-4-8-25-14)20-21-17(22)26-10-15(23)19-11-6-7-13(24-2)12(18)9-11/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKey
GDMWHMNNTLYNOI-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.07098 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.078256 190.0
[M+Na]+ 415.060198 201.1
[M-H]- 391.063704 198.6
[M+NH4]+ 410.104803 201.3
[M+K]+ 431.034138 196.4
[M+H-H2O]+ 375.068240 181.7
[M+HCOO]- 437.069181 204.3
[M+CH3COO]- 451.084831 201.1
[M+Na-2H]- 413.045646 188.1
[M]+ 392.07043142 200.6
[M]- 392.07152858 200.6
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.