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]+ 375.06770 186.9
[M+Na]+ 397.04964 197.8
[M-H]- 373.05314 195.1
[M+NH4]+ 392.09424 198.7
[M+K]+ 413.02358 191.8
[M+H-H2O]+ 357.05768 178.4
[M+HCOO]- 419.05862 201.2
[M+CH3COO]- 433.07427 197.9
[M+Na-2H]- 395.03509 185.4
[M]+ 374.05987 195.1
[M]- 374.06097 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.