CID 2198270

618413-14-2

Structural Information

Molecular Formula
C20H18N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC3=CC=CC=C32)C4=CC=CO4
InChI
InChI=1S/C20H18N4O2S/c1-2-24-19(17-11-6-12-26-17)22-23-20(24)27-13-18(25)21-16-10-5-8-14-7-3-4-9-15(14)16/h3-12H,2,13H2,1H3,(H,21,25)
InChIKey
XZLKYBHDJDYSSI-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

378.11505 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12233 187.8
[M+Na]+ 401.10427 198.2
[M-H]- 377.10777 197.0
[M+NH4]+ 396.14887 199.6
[M+K]+ 417.07821 193.2
[M+H-H2O]+ 361.11231 179.3
[M+HCOO]- 423.11325 205.7
[M+CH3COO]- 437.12890 198.9
[M+Na-2H]- 399.08972 188.6
[M]+ 378.11450 194.9
[M]- 378.11560 194.9
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

patents stripe