CID 1829910

573934-93-7

Structural Information

Molecular Formula
C19H14F6N4O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CO3
InChI
InChI=1S/C19H14F6N4O2S/c1-2-5-29-16(14-4-3-6-31-14)27-28-17(29)32-10-15(30)26-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h2-4,6-9H,1,5,10H2,(H,26,30)
InChIKey
ZKNQGLXTPOXJLW-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.07416 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.08144 202.9
[M+Na]+ 499.06338 213.8
[M-H]- 475.06688 203.9
[M+NH4]+ 494.10798 209.8
[M+K]+ 515.03732 207.3
[M+H-H2O]+ 459.07142 190.0
[M+HCOO]- 521.07236 211.9
[M+CH3COO]- 535.08801 231.7
[M+Na-2H]- 497.04883 199.9
[M]+ 476.07361 202.8
[M]- 476.07471 202.8
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.