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

10
Patents

194.13068 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 145.9
[M+Na]+ 217.11990 150.9
[M-H]- 193.12340 146.1
[M+NH4]+ 212.16450 163.8
[M+K]+ 233.09384 147.9
[M+H-H2O]+ 177.12794 140.0
[M+HCOO]- 239.12888 165.9
[M+CH3COO]- 253.14453 180.0
[M+Na-2H]- 215.10535 150.2
[M]+ 194.13013 145.4
[M]- 194.13123 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