CID 3594803

577766-17-7

Structural Information

Molecular Formula
C18H14F6N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CO3
InChI
InChI=1S/C18H14F6N4O2S/c1-2-28-15(13-4-3-5-30-13)26-27-16(28)31-9-14(29)25-12-7-10(17(19,20)21)6-11(8-12)18(22,23)24/h3-8H,2,9H2,1H3,(H,25,29)
InChIKey
KDHFMWHIFZUNCT-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.07416 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.08144 198.8
[M+Na]+ 487.06338 209.9
[M-H]- 463.06688 200.0
[M+NH4]+ 482.10798 206.3
[M+K]+ 503.03732 204.2
[M+H-H2O]+ 447.07142 186.1
[M+HCOO]- 509.07236 207.9
[M+CH3COO]- 523.08801 229.6
[M+Na-2H]- 485.04883 196.4
[M]+ 464.07361 199.1
[M]- 464.07471 199.1
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.