CID 2736047

116492-97-8

Structural Information

Molecular Formula
C13H10F3NOS2
SMILES
CSC(=C(C#N)C(=O)C1=CC(=CC=C1)C(F)(F)F)SC
InChI
InChI=1S/C13H10F3NOS2/c1-19-12(20-2)10(7-17)11(18)8-4-3-5-9(6-8)13(14,15)16/h3-6H,1-2H3
InChIKey
AWHHDJOLSFGHQP-UHFFFAOYSA-N
Compound name
3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

317.0156 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.02288 171.0
[M+Na]+ 340.00482 179.4
[M-H]- 316.00832 170.9
[M+NH4]+ 335.04942 184.4
[M+K]+ 355.97876 174.9
[M+H-H2O]+ 300.01286 156.2
[M+HCOO]- 362.01380 173.9
[M+CH3COO]- 376.02945 213.5
[M+Na-2H]- 337.99027 167.5
[M]+ 317.01505 165.0
[M]- 317.01615 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe