CID 10857

3-phenoxy-1,2-propanediol

Structural Information

Molecular Formula
C9H12O3
SMILES
C1=CC=C(C=C1)OCC(CO)O
InChI
InChI=1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
InChIKey
FNQIYTUXOKTMDM-UHFFFAOYSA-N
Compound name
3-phenoxypropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

1978
Patents

168.07864 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 135.0
[M+Na]+ 191.06786 141.2
[M-H]- 167.07136 135.8
[M+NH4]+ 186.11246 153.9
[M+K]+ 207.04180 139.5
[M+H-H2O]+ 151.07590 129.5
[M+HCOO]- 213.07684 156.3
[M+CH3COO]- 227.09249 173.0
[M+Na-2H]- 189.05331 140.9
[M]+ 168.07809 134.8
[M]- 168.07919 134.8
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