CID 213086

2-(3-phenylpropyl)-1,3-propanediol

Structural Information

Molecular Formula
C12H18O2
SMILES
C1=CC=C(C=C1)CCCC(CO)CO
InChI
InChI=1S/C12H18O2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2
InChIKey
YNUXDWWNKONUFB-UHFFFAOYSA-N
Compound name
2-(3-phenylpropyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

194.13068 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 145.9
[M+Na]+ 217.119898 150.9
[M-H]- 193.123404 146.1
[M+NH4]+ 212.164503 163.8
[M+K]+ 233.093838 147.9
[M+H-H2O]+ 177.127940 140.0
[M+HCOO]- 239.128881 165.9
[M+CH3COO]- 253.144531 180.0
[M+Na-2H]- 215.105346 150.2
[M]+ 194.13013142 145.4
[M]- 194.13122858 145.4
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

patents stripe