CID 3815107

4-(3-methylbutoxy)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C9H14O4
SMILES
CC(C)CCOC(=O)C=CC(=O)O
InChI
InChI=1S/C9H14O4/c1-7(2)5-6-13-9(12)4-3-8(10)11/h3-4,7H,5-6H2,1-2H3,(H,10,11)
InChIKey
BLXAXLZLJUWIGB-UHFFFAOYSA-N
Compound name
4-(3-methylbutoxy)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

186.0892 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 141.4
[M+Na]+ 209.078418 147.2
[M-H]- 185.081924 140.0
[M+NH4]+ 204.123023 160.3
[M+K]+ 225.052358 146.8
[M+H-H2O]+ 169.086460 136.5
[M+HCOO]- 231.087401 161.3
[M+CH3COO]- 245.103051 180.1
[M+Na-2H]- 207.063866 142.7
[M]+ 186.08865142 143.5
[M]- 186.08974858 143.5
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

patents stripe