CID 3149095

626205-01-4

Structural Information

Molecular Formula
C17H18N4O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC)C3=CC=CO3
InChI
InChI=1S/C17H18N4O3S/c1-3-21-16(14-5-4-10-24-14)19-20-17(21)25-11-15(22)18-12-6-8-13(23-2)9-7-12/h4-10H,3,11H2,1-2H3,(H,18,22)
InChIKey
ZZCMYFZLYBAULJ-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

358.10995 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11723 182.1
[M+Na]+ 381.09917 192.0
[M-H]- 357.10267 190.6
[M+NH4]+ 376.14377 193.8
[M+K]+ 397.07311 188.6
[M+H-H2O]+ 341.10721 173.4
[M+HCOO]- 403.10815 201.3
[M+CH3COO]- 417.12380 193.6
[M+Na-2H]- 379.08462 181.6
[M]+ 358.10940 190.5
[M]- 358.11050 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe