CID 1865636

618413-87-9

Structural Information

Molecular Formula
C19H22N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(C)C)C3=CC=CO3
InChI
InChI=1S/C19H22N4O2S/c1-4-23-18(16-6-5-11-25-16)21-22-19(23)26-12-17(24)20-15-9-7-14(8-10-15)13(2)3/h5-11,13H,4,12H2,1-3H3,(H,20,24)
InChIKey
VJNLXTCLAHACSB-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

370.14636 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.15364 188.5
[M+Na]+ 393.13558 197.4
[M-H]- 369.13908 196.8
[M+NH4]+ 388.18018 199.7
[M+K]+ 409.10952 193.5
[M+H-H2O]+ 353.14362 179.7
[M+HCOO]- 415.14456 205.8
[M+CH3COO]- 429.16021 199.1
[M+Na-2H]- 391.12103 185.8
[M]+ 370.14581 195.7
[M]- 370.14691 195.7
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

patents stripe