CID 1264891

566188-43-0

Structural Information

Molecular Formula
C17H14ClF3N4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C3=CC=CS3
InChI
InChI=1S/C17H14ClF3N4OS2/c1-2-25-15(13-4-3-7-27-13)23-24-16(25)28-9-14(26)22-10-5-6-12(18)11(8-10)17(19,20)21/h3-8H,2,9H2,1H3,(H,22,26)
InChIKey
VNGFICMAVCWLGG-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-ethyl-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

446.02496 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.03224 193.9
[M+Na]+ 469.01418 206.1
[M-H]- 445.01768 198.1
[M+NH4]+ 464.05878 205.1
[M+K]+ 484.98812 197.7
[M+H-H2O]+ 429.02222 184.5
[M+HCOO]- 491.02316 199.2
[M+CH3COO]- 505.03881 203.2
[M+Na-2H]- 466.99963 190.0
[M]+ 446.02441 199.2
[M]- 446.02551 199.2
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.