CID 3346325

540499-20-5

Structural Information

Molecular Formula
C15H20ClN5OS
SMILES
CCCCCC1=NN=C(N1N)SCC(=O)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H20ClN5OS/c1-2-3-4-5-13-19-20-15(21(13)17)23-10-14(22)18-12-8-6-11(16)7-9-12/h6-9H,2-5,10,17H2,1H3,(H,18,22)
InChIKey
QREDZGNCDSFZAX-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1077 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11498 180.9
[M+Na]+ 376.09692 189.0
[M-H]- 352.10042 183.6
[M+NH4]+ 371.14152 192.7
[M+K]+ 392.07086 182.1
[M+H-H2O]+ 336.10496 172.1
[M+HCOO]- 398.10590 192.9
[M+CH3COO]- 412.12155 214.3
[M+Na-2H]- 374.08237 179.6
[M]+ 353.10715 185.6
[M]- 353.10825 185.6
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.