CID 1081732

603978-90-1

Structural Information

Molecular Formula
C17H17ClN4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)C)C3=CC=CO3
InChI
InChI=1S/C17H17ClN4O2S/c1-3-22-16(14-5-4-8-24-14)20-21-17(22)25-10-15(23)19-13-9-12(18)7-6-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKey
ITRYXWZQNAGXLG-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.07608 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.08336 187.0
[M+Na]+ 399.06530 201.1
[M+NH4]+ 394.10990 193.6
[M+K]+ 415.03924 195.7
[M-H]- 375.06880 192.3
[M+Na-2H]- 397.05075 193.8
[M]+ 376.07553 191.2
[M]- 376.07663 191.2
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.