CID 12912611

80166-56-9

Structural Information

Molecular Formula
C9H16O4
SMILES
CC(C)(C)COC(=O)CCC(=O)O
InChI
InChI=1S/C9H16O4/c1-9(2,3)6-13-8(12)5-4-7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKey
CSYGSMPRMSYYJY-UHFFFAOYSA-N
Compound name
4-(2,2-dimethylpropoxy)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

188.10486 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 141.9
[M+Na]+ 211.094078 148.2
[M-H]- 187.097584 140.8
[M+NH4]+ 206.138683 161.1
[M+K]+ 227.068018 148.3
[M+H-H2O]+ 171.102120 137.7
[M+HCOO]- 233.103061 161.2
[M+CH3COO]- 247.118711 180.3
[M+Na-2H]- 209.079526 145.4
[M]+ 188.10431142 145.0
[M]- 188.10540858 145.0
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