CID 11051693

2,2-bis(hydroxymethyl)butanal

Structural Information

Molecular Formula
C6H12O3
SMILES
CCC(CO)(CO)C=O
InChI
InChI=1S/C6H12O3/c1-2-6(3-7,4-8)5-9/h3,8-9H,2,4-5H2,1H3
InChIKey
YYKMQUOJKCKTSD-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

945
Patents

132.07864 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.085916 127.8
[M+Na]+ 155.067858 134.9
[M-H]- 131.071364 125.5
[M+NH4]+ 150.112463 148.5
[M+K]+ 171.041798 134.0
[M+H-H2O]+ 115.075900 124.2
[M+HCOO]- 177.076841 147.9
[M+CH3COO]- 191.092491 167.1
[M+Na-2H]- 153.053306 134.5
[M]+ 132.07809142 128.4
[M]- 132.07918858 128.4
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