CID 5184525

618441-45-5

Structural Information

Molecular Formula
C13H14F3N5OS
SMILES
CCC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2N)C(F)(F)F
InChI
InChI=1S/C13H14F3N5OS/c1-2-8-4-3-5-9(6-8)18-10(22)7-23-12-20-19-11(21(12)17)13(14,15)16/h3-6H,2,7,17H2,1H3,(H,18,22)
InChIKey
YPQZCDSGHBTWJQ-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.08713 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09441 173.8
[M+Na]+ 368.07635 182.7
[M-H]- 344.07985 173.2
[M+NH4]+ 363.12095 185.0
[M+K]+ 384.05029 176.8
[M+H-H2O]+ 328.08439 162.7
[M+HCOO]- 390.08533 186.5
[M+CH3COO]- 404.10098 212.6
[M+Na-2H]- 366.06180 173.3
[M]+ 345.08658 172.2
[M]- 345.08768 172.2
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.