CID 104277770

(4-ethynylphenyl)(trifluoromethyl)sulfane

Structural Information

Molecular Formula
C9H5F3S
SMILES
C#CC1=CC=C(C=C1)SC(F)(F)F
InChI
InChI=1S/C9H5F3S/c1-2-7-3-5-8(6-4-7)13-9(10,11)12/h1,3-6H
InChIKey
DYIFECXLDJOYHA-UHFFFAOYSA-N
Compound name
1-ethynyl-4-(trifluoromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

202.00641 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01369 138.1
[M+Na]+ 224.99563 149.7
[M-H]- 200.99913 137.7
[M+NH4]+ 220.04023 156.0
[M+K]+ 240.96957 145.2
[M+H-H2O]+ 185.00367 124.9
[M+HCOO]- 247.00461 148.0
[M+CH3COO]- 261.02026 190.7
[M+Na-2H]- 222.98108 140.4
[M]+ 202.00586 130.9
[M]- 202.00696 130.9
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

patents stripe