CID 3019339

2-butenoic acid, 4,4-dimethoxy-3-methyl-, ethyl ester

Structural Information

Molecular Formula
C9H16O4
SMILES
CCOC(=O)C=C(C)C(OC)OC
InChI
InChI=1S/C9H16O4/c1-5-13-8(10)6-7(2)9(11-3)12-4/h6,9H,5H2,1-4H3
InChIKey
MYHCWGDFZQZTQA-UHFFFAOYSA-N
Compound name
ethyl 4,4-dimethoxy-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

188.10486 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 142.1
[M+Na]+ 211.09408 148.2
[M-H]- 187.09758 142.2
[M+NH4]+ 206.13868 161.9
[M+K]+ 227.06802 149.3
[M+H-H2O]+ 171.10212 137.1
[M+HCOO]- 233.10306 163.4
[M+CH3COO]- 247.11871 183.6
[M+Na-2H]- 209.07953 144.0
[M]+ 188.10431 146.9
[M]- 188.10541 146.9
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