CID 1979919

573975-42-5

Structural Information

Molecular Formula
C18H20N4O4S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OC)OC)C3=CC=CO3
InChI
InChI=1S/C18H20N4O4S/c1-4-22-17(14-6-5-9-26-14)20-21-18(22)27-11-16(23)19-12-7-8-13(24-2)15(10-12)25-3/h5-10H,4,11H2,1-3H3,(H,19,23)
InChIKey
STNVVRKBWOZDTH-UHFFFAOYSA-N
Compound name
N-(3,4-dimethoxyphenyl)-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

6
References

7
Patents

388.1205 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12778 189.7
[M+Na]+ 411.10972 199.5
[M-H]- 387.11322 198.4
[M+NH4]+ 406.15432 200.2
[M+K]+ 427.08366 196.5
[M+H-H2O]+ 371.11776 181.0
[M+HCOO]- 433.11870 208.6
[M+CH3COO]- 447.13435 218.5
[M+Na-2H]- 409.09517 188.2
[M]+ 388.11995 200.1
[M]- 388.12105 200.1
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