CID 440918

6-oxohexanoic acid

Structural Information

Molecular Formula
C6H10O3
SMILES
C(CCC(=O)O)CC=O
InChI
InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)
InChIKey
PNPPVRALIYXJBW-UHFFFAOYSA-N
Compound name
6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

3762
Patents

130.06299 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.070266 125.7
[M+Na]+ 153.052208 132.8
[M-H]- 129.055714 124.6
[M+NH4]+ 148.096813 147.0
[M+K]+ 169.026148 132.3
[M+H-H2O]+ 113.060250 121.3
[M+HCOO]- 175.061191 148.1
[M+CH3COO]- 189.076841 169.4
[M+Na-2H]- 151.037656 131.1
[M]+ 130.06244142 127.4
[M]- 130.06353858 127.4
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