CID 1985557

575470-78-9

Structural Information

Molecular Formula
C17H15ClN4O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Cl)C3=CC=CO3
InChI
InChI=1S/C17H15ClN4O2S/c1-2-9-22-16(14-4-3-10-24-14)20-21-17(22)25-11-15(23)19-13-7-5-12(18)6-8-13/h2-8,10H,1,9,11H2,(H,19,23)
InChIKey
DWVJLWDMIMIFOC-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.06042 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.067696 186.9
[M+Na]+ 397.049638 197.8
[M-H]- 373.053144 195.1
[M+NH4]+ 392.094243 198.7
[M+K]+ 413.023578 191.8
[M+H-H2O]+ 357.057680 178.4
[M+HCOO]- 419.058621 201.2
[M+CH3COO]- 433.074271 197.9
[M+Na-2H]- 395.035086 185.4
[M]+ 374.05987142 195.1
[M]- 374.06096858 195.1
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.