CID 115779

3-(6-isopropyl-m-tolyloxy)-1,2-propanediol

Structural Information

Molecular Formula
C13H20O3
SMILES
CC1=CC(=C(C=C1)C(C)C)OCC(CO)O
InChI
InChI=1S/C13H20O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h4-6,9,11,14-15H,7-8H2,1-3H3
InChIKey
XIHHEYPANRXLFS-UHFFFAOYSA-N
Compound name
3-(5-methyl-2-propan-2-ylphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

224.14125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14853 152.5
[M+Na]+ 247.13047 158.6
[M-H]- 223.13397 153.4
[M+NH4]+ 242.17507 169.8
[M+K]+ 263.10441 156.6
[M+H-H2O]+ 207.13851 146.8
[M+HCOO]- 269.13945 171.4
[M+CH3COO]- 283.15510 188.3
[M+Na-2H]- 245.11592 153.7
[M]+ 224.14070 154.0
[M]- 224.14180 154.0
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