CID 3867410

618415-07-9

Structural Information

Molecular Formula
C19H15F6N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CC=N3
InChI
InChI=1S/C19H15F6N5OS/c1-2-30-16(14-5-3-4-6-26-14)28-29-17(30)32-10-15(31)27-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h3-9H,2,10H2,1H3,(H,27,31)
InChIKey
YFWZMMYSBFLFNC-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-ethyl-5-pyridin-2-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

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.09743 204.2
[M+Na]+ 498.07937 214.0
[M-H]- 474.08287 202.2
[M+NH4]+ 493.12397 209.0
[M+K]+ 514.05331 205.5
[M+H-H2O]+ 458.08741 189.3
[M+HCOO]- 520.08835 209.7
[M+CH3COO]- 534.10400 233.2
[M+Na-2H]- 496.06482 202.3
[M]+ 475.08960 200.9
[M]- 475.09070 200.9
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.