CID 113930

3-(3-butylphenoxy)propane-1,2-diol

Structural Information

Molecular Formula
C13H20O3
SMILES
CCCCC1=CC(=CC=C1)OCC(CO)O
InChI
InChI=1S/C13H20O3/c1-2-3-5-11-6-4-7-13(8-11)16-10-12(15)9-14/h4,6-8,12,14-15H,2-3,5,9-10H2,1H3
InChIKey
CZWHCHAGVJACTE-UHFFFAOYSA-N
Compound name
3-(3-butylphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.14125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.148526 153.0
[M+Na]+ 247.130468 158.4
[M-H]- 223.133974 153.4
[M+NH4]+ 242.175073 170.0
[M+K]+ 263.104408 155.8
[M+H-H2O]+ 207.138510 146.9
[M+HCOO]- 269.139451 172.9
[M+CH3COO]- 283.155101 186.2
[M+Na-2H]- 245.115916 156.1
[M]+ 224.14070142 154.7
[M]- 224.14179858 154.7
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