CID 71755801

3-ethoxy-4-methylpent-4-enoic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
CCOC(CC(=O)O)C(=C)C
InChI
InChI=1S/C8H14O3/c1-4-11-7(6(2)3)5-8(9)10/h7H,2,4-5H2,1,3H3,(H,9,10)
InChIKey
QUCGYSXIZNECFI-UHFFFAOYSA-N
Compound name
3-ethoxy-4-methylpent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.0943 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 135.2
[M+Na]+ 181.083518 141.1
[M-H]- 157.087024 134.0
[M+NH4]+ 176.128123 155.3
[M+K]+ 197.057458 141.1
[M+H-H2O]+ 141.091560 130.7
[M+HCOO]- 203.092501 155.1
[M+CH3COO]- 217.108151 177.2
[M+Na-2H]- 179.068966 137.0
[M]+ 158.09375142 136.4
[M]- 158.09484858 136.4
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.