CID 2734575

99727-20-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

200.0449 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05218 141.7
[M+Na]+ 223.03412 151.6
[M-H]- 199.03762 139.1
[M+NH4]+ 218.07872 157.9
[M+K]+ 239.00806 147.2
[M+H-H2O]+ 183.04216 128.7
[M+HCOO]- 245.04310 153.4
[M+CH3COO]- 259.05875 188.7
[M+Na-2H]- 221.01957 147.0
[M]+ 200.04435 131.2
[M]- 200.04545 131.2
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