CID 1994765

579441-79-5

Structural Information

Molecular Formula
C19H15F6N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CN=CC=C3
InChI
InChI=1S/C19H15F6N5OS/c1-2-30-16(11-4-3-5-26-9-11)28-29-17(30)32-10-15(31)27-14-7-12(18(20,21)22)6-13(8-14)19(23,24)25/h3-9H,2,10H2,1H3,(H,27,31)
InChIKey
LQXQHRHIUVXKQO-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.09015 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.09743 195.3
[M+Na]+ 498.07937 199.8
[M+NH4]+ 493.12397 195.4
[M+K]+ 514.05331 196.4
[M-H]- 474.08287 189.8
[M+Na-2H]- 496.06482 197.0
[M]+ 475.08960 194.2
[M]- 475.09070 194.2
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.