CID 662101

618879-93-9

Structural Information

Molecular Formula
C19H20N4O3S
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C19H20N4O3S/c1-4-9-23-18(16-6-5-10-26-16)21-22-19(23)27-12-17(24)20-14-11-13(2)7-8-15(14)25-3/h4-8,10-11H,1,9,12H2,2-3H3,(H,20,24)
InChIKey
IGBXTPWQQQXHRW-UHFFFAOYSA-N
Compound name
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

384.1256 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.132876 191.2
[M+Na]+ 407.114818 201.2
[M-H]- 383.118324 199.7
[M+NH4]+ 402.159423 202.0
[M+K]+ 423.088758 196.8
[M+H-H2O]+ 367.122860 182.5
[M+HCOO]- 429.123801 209.8
[M+CH3COO]- 443.139451 218.5
[M+Na-2H]- 405.100266 188.9
[M]+ 384.12505142 200.0
[M]- 384.12614858 200.0
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

No patent data available for this compound.