CID 50990896

Pentane-2,2,4,4-tetrol

Structural Information

Molecular Formula
C5H12O4
SMILES
CC(CC(C)(O)O)(O)O
InChI
InChI=1S/C5H12O4/c1-4(6,7)3-5(2,8)9/h6-9H,3H2,1-2H3
InChIKey
VNRDADQWVXLHCQ-UHFFFAOYSA-N
Compound name
pentane-2,2,4,4-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

136.07356 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.08084 128.6
[M+Na]+ 159.06278 135.2
[M-H]- 135.06628 123.8
[M+NH4]+ 154.10738 147.7
[M+K]+ 175.03672 134.2
[M+H-H2O]+ 119.07082 125.9
[M+HCOO]- 181.07176 144.4
[M+CH3COO]- 195.08741 162.7
[M+Na-2H]- 157.04823 135.6
[M]+ 136.07301 126.6
[M]- 136.07411 126.6
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