CID 88020640

75361-26-1

Structural Information

Molecular Formula
C8H14O4
SMILES
CC(C)CCOC(=O)CC(=O)O
InChI
InChI=1S/C8H14O4/c1-6(2)3-4-12-8(11)5-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKey
HBUWKLPBSLHIKU-UHFFFAOYSA-N
Compound name
3-(3-methylbutoxy)-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

174.0892 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09648 138.2
[M+Na]+ 197.07842 144.1
[M-H]- 173.08192 136.9
[M+NH4]+ 192.12302 157.6
[M+K]+ 213.05236 144.5
[M+H-H2O]+ 157.08646 133.4
[M+HCOO]- 219.08740 158.2
[M+CH3COO]- 233.10305 178.6
[M+Na-2H]- 195.06387 140.0
[M]+ 174.08865 140.7
[M]- 174.08975 140.7
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