CID 3429514

618441-56-8

Structural Information

Molecular Formula
C15H19Cl2N5OS
SMILES
CCCCCC1=NN=C(N1N)SCC(=O)NC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H19Cl2N5OS/c1-2-3-4-5-13-20-21-15(22(13)18)24-9-14(23)19-10-6-7-11(16)12(17)8-10/h6-8H,2-5,9,18H2,1H3,(H,19,23)
InChIKey
KIYDKOJZLSVNGB-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.06873 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.07601 187.0
[M+Na]+ 410.05795 195.9
[M-H]- 386.06145 189.4
[M+NH4]+ 405.10255 198.1
[M+K]+ 426.03189 188.3
[M+H-H2O]+ 370.06599 178.9
[M+HCOO]- 432.06693 193.8
[M+CH3COO]- 446.08258 219.5
[M+Na-2H]- 408.04340 184.2
[M]+ 387.06818 192.8
[M]- 387.06928 192.8
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.