CID 2034816

618879-84-8

Structural Information

Molecular Formula
C18H14ClF3N4OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C3=CC=CS3
InChI
InChI=1S/C18H14ClF3N4OS2/c1-2-7-26-16(14-4-3-8-28-14)24-25-17(26)29-10-15(27)23-11-5-6-13(19)12(9-11)18(20,21)22/h2-6,8-9H,1,7,10H2,(H,23,27)
InChIKey
XFNDDJAYLFPYBP-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.02496 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.03224 197.9
[M+Na]+ 481.01418 206.6
[M+NH4]+ 476.05878 201.8
[M+K]+ 496.98812 200.4
[M-H]- 457.01768 196.8
[M+Na-2H]- 478.99963 201.7
[M]+ 458.02441 199.5
[M]- 458.02551 199.5
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.