CID 12300005

(s)-batatic acid

Structural Information

Molecular Formula
C10H12O4
SMILES
CC(CCC(=O)C1=COC=C1)C(=O)O
InChI
InChI=1S/C10H12O4/c1-7(10(12)13)2-3-9(11)8-4-5-14-6-8/h4-7H,2-3H2,1H3,(H,12,13)
InChIKey
IVEUNBPJQOKPGL-UHFFFAOYSA-N
Compound name
5-(furan-3-yl)-2-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

196.07356 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 143.0
[M+Na]+ 219.06278 149.1
[M-H]- 195.06628 145.8
[M+NH4]+ 214.10738 161.7
[M+K]+ 235.03672 149.4
[M+H-H2O]+ 179.07082 137.7
[M+HCOO]- 241.07176 163.8
[M+CH3COO]- 255.08741 180.7
[M+Na-2H]- 217.04823 145.2
[M]+ 196.07301 145.1
[M]- 196.07411 145.1
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.