CID 24776

9047-50-1

Structural Information

Molecular Formula
C9H16O4
SMILES
CC(C=O)C(CC(C=O)OC)CO
InChI
InChI=1S/C9H16O4/c1-7(4-10)8(5-11)3-9(6-12)13-2/h4,6-9,11H,3,5H2,1-2H3
InChIKey
KQUJSKXEWCWUGU-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-5-methoxy-2-methylhexanedial
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

95
References

6
Patents

188.10486 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 142.7
[M+Na]+ 211.09408 148.1
[M-H]- 187.09758 141.2
[M+NH4]+ 206.13868 161.4
[M+K]+ 227.06802 148.2
[M+H-H2O]+ 171.10212 137.7
[M+HCOO]- 233.10306 162.4
[M+CH3COO]- 247.11871 182.3
[M+Na-2H]- 209.07953 143.9
[M]+ 188.10431 145.7
[M]- 188.10541 145.7
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