CID 57911

100482-51-7

Structural Information

Molecular Formula
C11H7ClF6O
SMILES
C1=CC(=CC(=C1)Cl)C(C=C(C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C11H7ClF6O/c12-7-3-1-2-6(4-7)8(19)5-9(10(13,14)15)11(16,17)18/h1-5,8,19H
InChIKey
YOGOWSFLAGROET-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.00897 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.01625 154.5
[M+Na]+ 326.99819 163.6
[M-H]- 303.00169 149.2
[M+NH4]+ 322.04279 169.6
[M+K]+ 342.97213 157.4
[M+H-H2O]+ 287.00623 145.3
[M+HCOO]- 349.00717 161.5
[M+CH3COO]- 363.02282 198.1
[M+Na-2H]- 324.98364 155.8
[M]+ 304.00842 146.7
[M]- 304.00952 146.7
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.