CID 3016589

5,5-dihydroxyvaleraldehyde

Structural Information

Molecular Formula
C5H10O3
SMILES
C(CC=O)CC(O)O
InChI
InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h4-5,7-8H,1-3H2
InChIKey
JVWLHJMVGBZOGY-UHFFFAOYSA-N
Compound name
5,5-dihydroxypentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

118.062996 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.070272 123.6
[M+Na]+ 141.052214 130.4
[M-H]- 117.055720 121.2
[M+NH4]+ 136.096819 144.6
[M+K]+ 157.026154 129.8
[M+H-H2O]+ 101.060256 119.5
[M+HCOO]- 163.061197 144.6
[M+CH3COO]- 177.076847 164.7
[M+Na-2H]- 139.037662 128.8
[M]+ 118.06244742 123.6
[M]- 118.06354458 123.6
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