CID 111688

68891-90-7

Structural Information

Molecular Formula
C11H20O2
SMILES
CCC(=CCC(C)(C)C(=O)OC)C
InChI
InChI=1S/C11H20O2/c1-6-9(2)7-8-11(3,4)10(12)13-5/h7H,6,8H2,1-5H3
InChIKey
KKMHPBMLAANVOR-UHFFFAOYSA-N
Compound name
methyl 2,2,5-trimethylhept-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.14633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 144.4
[M+Na]+ 207.13555 150.4
[M-H]- 183.13905 144.5
[M+NH4]+ 202.18015 164.7
[M+K]+ 223.10949 150.0
[M+H-H2O]+ 167.14359 140.1
[M+HCOO]- 229.14453 164.1
[M+CH3COO]- 243.16018 185.0
[M+Na-2H]- 205.12100 147.3
[M]+ 184.14578 147.3
[M]- 184.14688 147.3
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

No patent data available for this compound.