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]+ 385.13288 191.2
[M+Na]+ 407.11482 201.2
[M-H]- 383.11832 199.7
[M+NH4]+ 402.15942 202.0
[M+K]+ 423.08876 196.8
[M+H-H2O]+ 367.12286 182.5
[M+HCOO]- 429.12380 209.8
[M+CH3COO]- 443.13945 218.5
[M+Na-2H]- 405.10027 188.9
[M]+ 384.12505 200.0
[M]- 384.12615 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.