CID 87346

Methyl 2,2-bis(hydroxymethyl)propionate

Structural Information

Molecular Formula
C6H12O4
SMILES
CC(CO)(CO)C(=O)OC
InChI
InChI=1S/C6H12O4/c1-6(3-7,4-8)5(9)10-2/h7-8H,3-4H2,1-2H3
InChIKey
RQEPEDPOJQCJJT-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

345
Patents

148.07356 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.08084 130.6
[M+Na]+ 171.06278 137.5
[M-H]- 147.06628 128.4
[M+NH4]+ 166.10738 150.7
[M+K]+ 187.03672 137.5
[M+H-H2O]+ 131.07082 126.9
[M+HCOO]- 193.07176 150.0
[M+CH3COO]- 207.08741 169.4
[M+Na-2H]- 169.04823 136.2
[M]+ 148.07301 132.0
[M]- 148.07411 132.0
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