CID 113427

2-(2-hydroxybutoxy)butan-1-ol

Structural Information

Molecular Formula
C8H18O3
SMILES
CCC(CO)OCC(CC)O
InChI
InChI=1S/C8H18O3/c1-3-7(10)6-11-8(4-2)5-9/h7-10H,3-6H2,1-2H3
InChIKey
MVEWAQOGSDLLAT-UHFFFAOYSA-N
Compound name
2-(2-hydroxybutoxy)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

162.1256 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.132876 139.4
[M+Na]+ 185.114818 144.4
[M-H]- 161.118324 136.5
[M+NH4]+ 180.159423 158.8
[M+K]+ 201.088758 144.2
[M+H-H2O]+ 145.122860 134.7
[M+HCOO]- 207.123801 158.2
[M+CH3COO]- 221.139451 175.6
[M+Na-2H]- 183.100266 141.7
[M]+ 162.12505142 140.6
[M]- 162.12614858 140.6
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