CID 85759

3-(2-hydroxyethoxy)propane-1,2-diol

Structural Information

Molecular Formula
C5H12O4
SMILES
C(COCC(CO)O)O
InChI
InChI=1S/C5H12O4/c6-1-2-9-4-5(8)3-7/h5-8H,1-4H2
InChIKey
YHXNHYKKDRMEEH-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

3004
Patents

136.07356 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.080836 128.4
[M+Na]+ 159.062778 134.3
[M-H]- 135.066284 124.4
[M+NH4]+ 154.107383 148.0
[M+K]+ 175.036718 133.9
[M+H-H2O]+ 119.070820 124.0
[M+HCOO]- 181.071761 147.8
[M+CH3COO]- 195.087411 165.1
[M+Na-2H]- 157.048226 133.0
[M]+ 136.07301142 128.6
[M]- 136.07410858 128.6
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