CID 6437068

(e)-2-ene valproic acid

Structural Information

Molecular Formula
C8H14O2
SMILES
CCC/C(=C\CC)/C(=O)O
InChI
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+
InChIKey
ZKNJEOBYOLUGKJ-FNORWQNLSA-N
Compound name
(E)-2-propylpent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

59
References

2193
Patents

142.09938 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.106656 132.5
[M+Na]+ 165.088598 138.8
[M-H]- 141.092104 131.3
[M+NH4]+ 160.133203 153.5
[M+K]+ 181.062538 137.8
[M+H-H2O]+ 125.096640 128.2
[M+HCOO]- 187.097581 153.1
[M+CH3COO]- 201.113231 173.7
[M+Na-2H]- 163.074046 135.6
[M]+ 142.09883142 132.8
[M]- 142.09992858 132.8
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