CID 1051742

557069-70-2

Structural Information

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

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.