CID 55303494

2-hydroxyhex-5-ynoic acid

Structural Information

Molecular Formula
C6H8O3
SMILES
C#CCCC(C(=O)O)O
InChI
InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h1,5,7H,3-4H2,(H,8,9)
InChIKey
PKXWMAGZVOBKLF-UHFFFAOYSA-N
Compound name
2-hydroxyhex-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

128.04735 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.054626 126.3
[M+Na]+ 151.036568 135.0
[M-H]- 127.040074 123.8
[M+NH4]+ 146.081173 144.7
[M+K]+ 167.010508 133.6
[M+H-H2O]+ 111.044610 116.4
[M+HCOO]- 173.045551 141.0
[M+CH3COO]- 187.061201 176.6
[M+Na-2H]- 149.022016 129.4
[M]+ 128.04680142 120.4
[M]- 128.04789858 120.4
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