CID 53476172

2-(5-hydroxypentyl)-2-methylpropanedioic acid

Structural Information

Molecular Formula
C9H16O5
SMILES
CC(CCCCCO)(C(=O)O)C(=O)O
InChI
InChI=1S/C9H16O5/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h10H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKey
ZNHNCRYUFQTDEN-UHFFFAOYSA-N
Compound name
2-(5-hydroxypentyl)-2-methylpropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.09978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.107056 145.8
[M+Na]+ 227.088998 150.8
[M-H]- 203.092504 141.6
[M+NH4]+ 222.133603 162.5
[M+K]+ 243.062938 149.7
[M+H-H2O]+ 187.097040 141.5
[M+HCOO]- 249.097981 162.1
[M+CH3COO]- 263.113631 178.8
[M+Na-2H]- 225.074446 148.2
[M]+ 204.09923142 146.5
[M]- 204.10032858 146.5
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

No patent data available for this compound.