CID 95448

Ethyl 2-acetylpent-4-enoate

Structural Information

Molecular Formula
C9H14O3
SMILES
CCOC(=O)C(CC=C)C(=O)C
InChI
InChI=1S/C9H14O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,8H,1,5-6H2,2-3H3
InChIKey
IXKFNTFJUHTDNE-UHFFFAOYSA-N
Compound name
ethyl 2-acetylpent-4-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

95
Patents

170.0943 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 137.3
[M+Na]+ 193.083518 143.7
[M-H]- 169.087024 137.5
[M+NH4]+ 188.128123 157.7
[M+K]+ 209.057458 143.7
[M+H-H2O]+ 153.091560 132.6
[M+HCOO]- 215.092501 158.6
[M+CH3COO]- 229.108151 181.3
[M+Na-2H]- 191.068966 139.3
[M]+ 170.09375142 140.1
[M]- 170.09484858 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe