CID 57577082

3,3-difluoro-3-phenylpropan-1-ol

Structural Information

Molecular Formula
C9H10F2O
SMILES
C1=CC=C(C=C1)C(CCO)(F)F
InChI
InChI=1S/C9H10F2O/c10-9(11,6-7-12)8-4-2-1-3-5-8/h1-5,12H,6-7H2
InChIKey
MQLSNQUEISBFIF-UHFFFAOYSA-N
Compound name
3,3-difluoro-3-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

172.06998 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.077256 133.2
[M+Na]+ 195.059198 140.7
[M-H]- 171.062704 132.8
[M+NH4]+ 190.103803 152.8
[M+K]+ 211.033138 137.9
[M+H-H2O]+ 155.067240 126.4
[M+HCOO]- 217.068181 152.8
[M+CH3COO]- 231.083831 176.5
[M+Na-2H]- 193.044646 140.3
[M]+ 172.06943142 129.8
[M]- 172.07052858 129.8
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