CID 121709

Isobutyl 3-methyl-2-butenoate

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)COC(=O)C=C(C)C
InChI
InChI=1S/C9H16O2/c1-7(2)5-9(10)11-6-8(3)4/h5,8H,6H2,1-4H3
InChIKey
OORIYKITSHAVJG-UHFFFAOYSA-N
Compound name
2-methylpropyl 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

156.11504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 136.3
[M+Na]+ 179.104258 142.4
[M-H]- 155.107764 136.5
[M+NH4]+ 174.148863 157.5
[M+K]+ 195.078198 142.6
[M+H-H2O]+ 139.112300 131.7
[M+HCOO]- 201.113241 157.1
[M+CH3COO]- 215.128891 179.6
[M+Na-2H]- 177.089706 138.2
[M]+ 156.11449142 138.2
[M]- 156.11558858 138.2
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

patents stripe