CID 170748

5-hydroxyhexanoic acid

Structural Information

Molecular Formula
C6H12O3
SMILES
CC(CCCC(=O)O)O
InChI
InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
InChIKey
YDCRNMJQROAWFT-UHFFFAOYSA-N
Compound name
5-hydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

14
References

1722
Patents

132.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.08592 128.5
[M+Na]+ 155.06786 134.7
[M-H]- 131.07136 126.0
[M+NH4]+ 150.11246 149.0
[M+K]+ 171.04180 134.3
[M+H-H2O]+ 115.07590 124.3
[M+HCOO]- 177.07684 148.2
[M+CH3COO]- 191.09249 168.6
[M+Na-2H]- 153.05331 131.9
[M]+ 132.07809 128.3
[M]- 132.07919 128.3
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