CID 21399706

61565-18-2

Structural Information

Molecular Formula
C6H14O4
SMILES
C(CO)C(CCO)(CO)O
InChI
InChI=1S/C6H14O4/c7-3-1-6(10,5-9)2-4-8/h7-10H,1-5H2
InChIKey
JLQQVSKMDDAFPK-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)pentane-1,3,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

150.0892 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.09648 133.4
[M+Na]+ 173.07842 139.2
[M-H]- 149.08192 128.1
[M+NH4]+ 168.12302 151.9
[M+K]+ 189.05236 137.5
[M+H-H2O]+ 133.08646 129.8
[M+HCOO]- 195.08740 150.5
[M+CH3COO]- 209.10305 165.2
[M+Na-2H]- 171.06387 139.0
[M]+ 150.08865 132.3
[M]- 150.08975 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

No literature data available for this compound.

Patent stripe

patents stripe