CID 6862999

361165-16-4

Structural Information

Molecular Formula
C19H17Cl2N5OS
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=C(C=CC=C2Cl)Cl)C3=CC=CC=C3
InChI
InChI=1S/C19H17Cl2N5OS/c1-2-26-18(13-7-4-3-5-8-13)24-25-19(26)28-12-17(27)23-22-11-14-15(20)9-6-10-16(14)21/h3-11H,2,12H2,1H3,(H,23,27)/b22-11+
InChIKey
BMWLMBCXIOPYDO-SSDVNMTOSA-N
Compound name
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.0531 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06038 199.8
[M+Na]+ 456.04232 209.2
[M-H]- 432.04582 206.9
[M+NH4]+ 451.08692 209.5
[M+K]+ 472.01626 200.9
[M+H-H2O]+ 416.05036 189.8
[M+HCOO]- 478.05130 208.9
[M+CH3COO]- 492.06695 208.7
[M+Na-2H]- 454.02777 198.7
[M]+ 433.05255 206.9
[M]- 433.05365 206.9
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.