CID 92822

3-methoxy-1,2-propanediol

Structural Information

Molecular Formula
C4H10O3
SMILES
COCC(CO)O
InChI
InChI=1S/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3
InChIKey
PSJBSUHYCGQTHZ-UHFFFAOYSA-N
Compound name
3-methoxypropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

24
References

5607
Patents

106.062996 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.07027 120.4
[M+Na]+ 129.05221 127.3
[M-H]- 105.05572 118.2
[M+NH4]+ 124.09682 142.1
[M+K]+ 145.02615 127.7
[M+H-H2O]+ 89.060256 116.5
[M+HCOO]- 151.06120 141.6
[M+CH3COO]- 165.07685 162.6
[M+Na-2H]- 127.03766 126.2
[M]+ 106.06245 120.8
[M]- 106.06354 120.8
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