CID 3020832

4-hydroxy-3,3-bis(hydroxymethyl)butyraldehyde

Structural Information

Molecular Formula
C6H12O4
SMILES
C(C=O)C(CO)(CO)CO
InChI
InChI=1S/C6H12O4/c7-2-1-6(3-8,4-9)5-10/h2,8-10H,1,3-5H2
InChIKey
SNBWCDIAEFVYLF-UHFFFAOYSA-N
Compound name
4-hydroxy-3,3-bis(hydroxymethyl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

148.07356 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.080836 131.3
[M+Na]+ 171.062778 137.8
[M-H]- 147.066284 127.4
[M+NH4]+ 166.107383 150.5
[M+K]+ 187.036718 136.4
[M+H-H2O]+ 131.070820 127.5
[M+HCOO]- 193.071761 150.1
[M+CH3COO]- 207.087411 166.7
[M+Na-2H]- 169.048226 137.5
[M]+ 148.07301142 131.4
[M]- 148.07410858 131.4
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