CID 1071843

557069-53-1

Structural Information

Molecular Formula
C18H20N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=CC=C2C)C)C3=CC=CO3
InChI
InChI=1S/C18H20N4O2S/c1-4-22-17(14-9-6-10-24-14)20-21-18(22)25-11-15(23)19-16-12(2)7-5-8-13(16)3/h5-10H,4,11H2,1-3H3,(H,19,23)
InChIKey
VSEHZCUTEOTHMN-UHFFFAOYSA-N
Compound name
N-(2,6-dimethylphenyl)-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

356.1307 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13798 184.2
[M+Na]+ 379.11992 197.4
[M+NH4]+ 374.16452 190.5
[M+K]+ 395.09386 192.8
[M-H]- 355.12342 189.5
[M+Na-2H]- 377.10537 190.9
[M]+ 356.13015 188.0
[M]- 356.13125 188.0
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.