CID 1995413

587010-29-5

Structural Information

Molecular Formula
C18H14F6N6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=NC=CN=C3
InChI
InChI=1S/C18H14F6N6OS/c1-2-30-15(13-8-25-3-4-26-13)28-29-16(30)32-9-14(31)27-12-6-10(17(19,20)21)5-11(7-12)18(22,23)24/h3-8H,2,9H2,1H3,(H,27,31)
InChIKey
OJUKAJYRVPIZAV-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.0854 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.09268 203.7
[M+Na]+ 499.07462 213.9
[M-H]- 475.07812 200.8
[M+NH4]+ 494.11922 207.2
[M+K]+ 515.04856 205.2
[M+H-H2O]+ 459.08266 188.6
[M+HCOO]- 521.08360 208.3
[M+CH3COO]- 535.09925 233.1
[M+Na-2H]- 497.06007 202.3
[M]+ 476.08485 200.5
[M]- 476.08595 200.5
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.