CID 23434436

1-(2-methylpropoxy)propan-1-ol

Structural Information

Molecular Formula
C7H16O2
SMILES
CCC(O)OCC(C)C
InChI
InChI=1S/C7H16O2/c1-4-7(8)9-5-6(2)3/h6-8H,4-5H2,1-3H3
InChIKey
RVKCEMGSOAGADA-UHFFFAOYSA-N
Compound name
1-(2-methylpropoxy)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

536
Patents

132.11504 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.122316 131.0
[M+Na]+ 155.104258 137.0
[M-H]- 131.107764 129.9
[M+NH4]+ 150.148863 152.4
[M+K]+ 171.078198 137.4
[M+H-H2O]+ 115.112300 126.7
[M+HCOO]- 177.113241 151.5
[M+CH3COO]- 191.128891 173.2
[M+Na-2H]- 153.089706 134.5
[M]+ 132.11449142 132.4
[M]- 132.11558858 132.4
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