CID 140180

1,3-dimethoxypropane

Structural Information

Molecular Formula
C5H12O2
SMILES
COCCCOC
InChI
InChI=1S/C5H12O2/c1-6-4-3-5-7-2/h3-5H2,1-2H3
InChIKey
UUAMLBIYJDPGFU-UHFFFAOYSA-N
Compound name
1,3-dimethoxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

12689
Patents

104.08373 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.09101 119.9
[M+Na]+ 127.07295 127.6
[M-H]- 103.07645 120.4
[M+NH4]+ 122.11755 143.3
[M+K]+ 143.04689 128.7
[M+H-H2O]+ 87.080990 115.7
[M+HCOO]- 149.08193 144.6
[M+CH3COO]- 163.09758 168.2
[M+Na-2H]- 125.05840 127.7
[M]+ 104.08318 123.8
[M]- 104.08428 123.8
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