CID 13010743

2-(2-methylpropyl)pent-4-enoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

79
Patents

156.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 137.0
[M+Na]+ 179.104258 142.5
[M-H]- 155.107764 135.7
[M+NH4]+ 174.148863 157.2
[M+K]+ 195.078198 141.7
[M+H-H2O]+ 139.112300 132.5
[M+HCOO]- 201.113241 156.2
[M+CH3COO]- 215.128891 178.3
[M+Na-2H]- 177.089706 138.3
[M]+ 156.11449142 137.1
[M]- 156.11558858 137.1
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