CID 104417

1,3-bis(2-methylpropoxy)propan-2-ol

Structural Information

Molecular Formula
C11H24O3
SMILES
CC(C)COCC(COCC(C)C)O
InChI
InChI=1S/C11H24O3/c1-9(2)5-13-7-11(12)8-14-6-10(3)4/h9-12H,5-8H2,1-4H3
InChIKey
NUYSFVDIFREUIM-UHFFFAOYSA-N
Compound name
1,3-bis(2-methylpropoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

204.17255 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.17983 152.8
[M+Na]+ 227.16177 156.8
[M-H]- 203.16527 150.9
[M+NH4]+ 222.20637 171.2
[M+K]+ 243.13571 157.2
[M+H-H2O]+ 187.16981 147.5
[M+HCOO]- 249.17075 171.2
[M+CH3COO]- 263.18640 188.1
[M+Na-2H]- 225.14722 152.8
[M]+ 204.17200 156.5
[M]- 204.17310 156.5
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

patents stripe