CID 5282666

2-amyl 3-butenoic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCCCC(C=C)C(=O)O
InChI
InChI=1S/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h4,8H,2-3,5-7H2,1H3,(H,10,11)
InChIKey
VJICCZIMJKBXME-UHFFFAOYSA-N
Compound name
2-ethenylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

789
Patents

156.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 137.0
[M+Na]+ 179.10426 142.7
[M-H]- 155.10776 135.6
[M+NH4]+ 174.14886 157.3
[M+K]+ 195.07820 141.5
[M+H-H2O]+ 139.11230 132.5
[M+HCOO]- 201.11324 157.2
[M+CH3COO]- 215.12889 177.4
[M+Na-2H]- 177.08971 139.5
[M]+ 156.11449 137.7
[M]- 156.11559 137.7
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