CID 27832

1-phenylpropane-1,2,3-triol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

765
Patents

168.07864 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 136.0
[M+Na]+ 191.067858 141.4
[M-H]- 167.071364 135.3
[M+NH4]+ 186.112463 154.0
[M+K]+ 207.041798 139.3
[M+H-H2O]+ 151.075900 130.7
[M+HCOO]- 213.076841 154.6
[M+CH3COO]- 227.092491 171.4
[M+Na-2H]- 189.053306 140.0
[M]+ 168.07809142 133.2
[M]- 168.07918858 133.2
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