CID 1071847

557069-65-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.