CID 215057

1,1-bis(chlorodifluoromethyl)-3-phenyl-1,3-propanediol

Structural Information

Molecular Formula
C11H10Cl2F4O2
SMILES
C1=CC=C(C=C1)C(CC(C(F)(F)Cl)(C(F)(F)Cl)O)O
InChI
InChI=1S/C11H10Cl2F4O2/c12-10(14,15)9(19,11(13,16)17)6-8(18)7-4-2-1-3-5-7/h1-5,8,18-19H,6H2
InChIKey
ZGRPQOKXVFKJQN-UHFFFAOYSA-N
Compound name
4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-1-phenylbutane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.9994 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00668 157.1
[M+Na]+ 342.98862 165.1
[M-H]- 318.99212 152.6
[M+NH4]+ 338.03322 171.3
[M+K]+ 358.96256 158.7
[M+H-H2O]+ 302.99666 150.7
[M+HCOO]- 364.99760 159.4
[M+CH3COO]- 379.01325 197.7
[M+Na-2H]- 340.97407 161.6
[M]+ 319.99885 153.4
[M]- 319.99995 153.4
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.