CID 3036747

(e)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one

Structural Information

Molecular Formula
C14H16F3NOS
SMILES
CCSCC(=O)/C(=C/NC)/C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C14H16F3NOS/c1-3-20-9-13(19)12(8-18-2)10-5-4-6-11(7-10)14(15,16)17/h4-8,18H,3,9H2,1-2H3/b12-8+
InChIKey
NZWZFHWYJMSCNF-XYOKQWHBSA-N
Compound name
(E)-1-ethylsulfanyl-4-(methylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.09048 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09776 165.9
[M+Na]+ 326.07970 171.7
[M-H]- 302.08320 164.9
[M+NH4]+ 321.12430 181.0
[M+K]+ 342.05364 166.8
[M+H-H2O]+ 286.08774 156.6
[M+HCOO]- 348.08868 178.2
[M+CH3COO]- 362.10433 205.2
[M+Na-2H]- 324.06515 164.7
[M]+ 303.08993 164.0
[M]- 303.09103 164.0
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.