CID 131839802

2-hydroxy-7-methyl-octanedioic acid

Structural Information

Molecular Formula
C9H16O5
SMILES
CC(CCCCC(C(=O)O)O)C(=O)O
InChI
InChI=1S/C9H16O5/c1-6(8(11)12)4-2-3-5-7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKey
KQONDWAKSAUKLO-UHFFFAOYSA-N
Compound name
2-hydroxy-7-methyloctanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

204.09978 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.10706 146.7
[M+Na]+ 227.08900 150.9
[M-H]- 203.09250 142.4
[M+NH4]+ 222.13360 163.2
[M+K]+ 243.06294 150.4
[M+H-H2O]+ 187.09704 141.9
[M+HCOO]- 249.09798 162.6
[M+CH3COO]- 263.11363 180.4
[M+Na-2H]- 225.07445 145.6
[M]+ 204.09923 146.6
[M]- 204.10033 146.6
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