CID 14490

6-hydroxyhexanoic acid

Structural Information

Molecular Formula
C6H12O3
SMILES
C(CCC(=O)O)CCO
InChI
InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
InChIKey
IWHLYPDWHHPVAA-UHFFFAOYSA-N
Compound name
6-hydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

31
References

26941
Patents

132.07864 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.085916 128.2
[M+Na]+ 155.067858 134.6
[M-H]- 131.071364 125.6
[M+NH4]+ 150.112463 148.7
[M+K]+ 171.041798 133.7
[M+H-H2O]+ 115.075900 123.9
[M+HCOO]- 177.076841 148.9
[M+CH3COO]- 191.092491 167.7
[M+Na-2H]- 153.053306 132.9
[M]+ 132.07809142 128.6
[M]- 132.07918858 128.6
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