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

48
Patents

172.06998 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.07726 133.2
[M+Na]+ 195.05920 140.7
[M-H]- 171.06270 132.8
[M+NH4]+ 190.10380 152.8
[M+K]+ 211.03314 137.9
[M+H-H2O]+ 155.06724 126.4
[M+HCOO]- 217.06818 152.8
[M+CH3COO]- 231.08383 176.5
[M+Na-2H]- 193.04465 140.3
[M]+ 172.06943 129.8
[M]- 172.07053 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