CID 3742239

2-[(4-amino-5-pentyl-4h-1,2,4-triazol-3-yl)sulfanyl]-n-[3-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula
C16H20F3N5OS
SMILES
CCCCCC1=NN=C(N1N)SCC(=O)NC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C16H20F3N5OS/c1-2-3-4-8-13-22-23-15(24(13)20)26-10-14(25)21-12-7-5-6-11(9-12)16(17,18)19/h5-7,9H,2-4,8,10,20H2,1H3,(H,21,25)
InChIKey
HBPQPYVDAMFPQK-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.13406 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14134 186.5
[M+Na]+ 410.12328 193.9
[M-H]- 386.12678 185.2
[M+NH4]+ 405.16788 195.9
[M+K]+ 426.09722 187.5
[M+H-H2O]+ 370.13132 174.7
[M+HCOO]- 432.13226 198.1
[M+CH3COO]- 446.14791 221.4
[M+Na-2H]- 408.10873 184.6
[M]+ 387.13351 185.9
[M]- 387.13461 185.9
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.