CID 3852210

577769-92-7

Structural Information

Molecular Formula
C18H19ClN4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Cl)C)C)C3=CC=CS3
InChI
InChI=1S/C18H19ClN4OS2/c1-4-23-17(14-6-5-7-25-14)21-22-18(23)26-10-15(24)20-16-12(3)8-11(2)9-13(16)19/h5-9H,4,10H2,1-3H3,(H,20,24)
InChIKey
LZMPGLVPMCTNMH-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.06888 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07616 192.7
[M+Na]+ 429.05810 205.0
[M-H]- 405.06160 200.8
[M+NH4]+ 424.10270 205.8
[M+K]+ 445.03204 197.0
[M+H-H2O]+ 389.06614 185.6
[M+HCOO]- 451.06708 201.9
[M+CH3COO]- 465.08273 203.4
[M+Na-2H]- 427.04355 187.6
[M]+ 406.06833 201.9
[M]- 406.06943 201.9
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.