CID 3048390

3-(2-allyl-6-chlorophenoxy)-1,2-propanediol

Structural Information

Molecular Formula
C12H15ClO3
SMILES
C=CCC1=C(C(=CC=C1)Cl)OCC(CO)O
InChI
InChI=1S/C12H15ClO3/c1-2-4-9-5-3-6-11(13)12(9)16-8-10(15)7-14/h2-3,5-6,10,14-15H,1,4,7-8H2
InChIKey
RBMARMBAZFJJRX-UHFFFAOYSA-N
Compound name
3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.07097 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07825 151.5
[M+Na]+ 265.06019 159.3
[M-H]- 241.06369 152.4
[M+NH4]+ 260.10479 168.8
[M+K]+ 281.03413 154.4
[M+H-H2O]+ 225.06823 146.9
[M+HCOO]- 287.06917 167.4
[M+CH3COO]- 301.08482 187.4
[M+Na-2H]- 263.04564 154.1
[M]+ 242.07042 154.5
[M]- 242.07152 154.5
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

No patent data available for this compound.