CID 54358502

1-(but-3-yn-1-yl)-3-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C11H9F3
SMILES
C#CCCC1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C11H9F3/c1-2-3-5-9-6-4-7-10(8-9)11(12,13)14/h1,4,6-8H,3,5H2
InChIKey
SIDGWKBALWUYJU-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.06563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07291 137.7
[M+Na]+ 221.05485 148.3
[M-H]- 197.05835 136.3
[M+NH4]+ 216.09945 155.0
[M+K]+ 237.02879 143.4
[M+H-H2O]+ 181.06289 124.2
[M+HCOO]- 243.06383 151.8
[M+CH3COO]- 257.07948 192.7
[M+Na-2H]- 219.04030 142.2
[M]+ 198.06508 128.9
[M]- 198.06618 128.9
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

No patent data available for this compound.