CID 78501

2,2-bis(hydroxymethyl)propionic acid

Structural Information

Molecular Formula
C5H10O4
SMILES
CC(CO)(CO)C(=O)O
InChI
InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)
InChIKey
PTBDIHRZYDMNKB-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

59
References

82618
Patents

134.0579 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.06518 126.7
[M+Na]+ 157.04712 133.4
[M-H]- 133.05062 123.1
[M+NH4]+ 152.09172 146.4
[M+K]+ 173.02106 132.8
[M+H-H2O]+ 117.05516 123.2
[M+HCOO]- 179.05610 144.8
[M+CH3COO]- 193.07175 164.5
[M+Na-2H]- 155.03257 132.2
[M]+ 134.05735 125.8
[M]- 134.05845 125.8
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