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 198.4
[M+Na]+ 481.01418 210.4
[M-H]- 457.01768 202.3
[M+NH4]+ 476.05878 209.0
[M+K]+ 496.98812 201.1
[M+H-H2O]+ 441.02222 188.7
[M+HCOO]- 503.02316 203.4
[M+CH3COO]- 517.03881 226.0
[M+Na-2H]- 478.99963 193.9
[M]+ 458.02441 203.3
[M]- 458.02551 203.3
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.