CID 254178

2-phenyl-1,3-propanediol

Structural Information

Molecular Formula
C9H12O2
SMILES
C1=CC=C(C=C1)C(CO)CO
InChI
InChI=1S/C9H12O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKey
BPBDZXFJDMJLIB-UHFFFAOYSA-N
Compound name
2-phenylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1858
Patents

152.08372 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 132.0
[M+Na]+ 175.072938 138.3
[M-H]- 151.076444 132.8
[M+NH4]+ 170.117543 151.6
[M+K]+ 191.046878 136.0
[M+H-H2O]+ 135.080980 126.8
[M+HCOO]- 197.081921 153.0
[M+CH3COO]- 211.097571 170.9
[M+Na-2H]- 173.058386 138.0
[M]+ 152.08317142 130.4
[M]- 152.08426858 130.4
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