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 187.6
[M+Na]+ 399.06530 199.1
[M-H]- 375.06880 196.2
[M+NH4]+ 394.10990 199.7
[M+K]+ 415.03924 193.7
[M+H-H2O]+ 359.07334 179.4
[M+HCOO]- 421.07428 201.7
[M+CH3COO]- 435.08993 198.9
[M+Na-2H]- 397.05075 185.4
[M]+ 376.07553 196.9
[M]- 376.07663 196.9
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.