CID 121752

29911-27-1

Structural Information

Molecular Formula
C9H20O3
SMILES
CCCOCC(C)OCC(C)O
InChI
InChI=1S/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3
InChIKey
WEZPLQKRXDBPEP-UHFFFAOYSA-N
Compound name
1-(1-propoxypropan-2-yloxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

15981
Patents

176.14125 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.14853 143.3
[M+Na]+ 199.13047 148.3
[M-H]- 175.13397 141.7
[M+NH4]+ 194.17507 162.8
[M+K]+ 215.10441 148.7
[M+H-H2O]+ 159.13851 138.2
[M+HCOO]- 221.13945 163.3
[M+CH3COO]- 235.15510 181.2
[M+Na-2H]- 197.11592 145.6
[M]+ 176.14070 146.8
[M]- 176.14180 146.8
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