CID 2963440

573696-56-7

Structural Information

Molecular Formula
C18H18N4O4S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)C4=CC=CO4
InChI
InChI=1S/C18H18N4O4S/c1-2-22-17(14-4-3-7-24-14)20-21-18(22)27-11-16(23)19-12-5-6-13-15(10-12)26-9-8-25-13/h3-7,10H,2,8-9,11H2,1H3,(H,19,23)
InChIKey
IOZPPSKNFNPUHR-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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

5
References

6
Patents

386.1049 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11218 187.9
[M+Na]+ 409.09412 197.0
[M-H]- 385.09762 197.8
[M+NH4]+ 404.13872 196.4
[M+K]+ 425.06806 195.9
[M+H-H2O]+ 369.10216 180.4
[M+HCOO]- 431.10310 202.3
[M+CH3COO]- 445.11875 198.5
[M+Na-2H]- 407.07957 188.4
[M]+ 386.10435 195.2
[M]- 386.10545 195.2
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