CID 89634572

1-(4-ethynylphenyl)-2,2,2-trifluoroethan-1-ol

Structural Information

Molecular Formula
C10H7F3O
SMILES
C#CC1=CC=C(C=C1)C(C(F)(F)F)O
InChI
InChI=1S/C10H7F3O/c1-2-7-3-5-8(6-4-7)9(14)10(11,12)13/h1,3-6,9,14H
InChIKey
KDBTXUVLYVGRJD-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-2,2,2-trifluoroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

200.0449 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05218 138.6
[M+Na]+ 223.03412 148.7
[M-H]- 199.03762 136.1
[M+NH4]+ 218.07872 155.0
[M+K]+ 239.00806 144.3
[M+H-H2O]+ 183.04216 125.4
[M+HCOO]- 245.04310 150.8
[M+CH3COO]- 259.05875 190.1
[M+Na-2H]- 221.01957 141.8
[M]+ 200.04435 128.3
[M]- 200.04545 128.3
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

patents stripe