CID 6429317

3-methyl-3-butenyl hexanoate

Structural Information

Molecular Formula
C11H20O2
SMILES
CCCCCC(=O)OCCC(=C)C
InChI
InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h2,4-9H2,1,3H3
InChIKey
PFKCNOUVNPEGIF-UHFFFAOYSA-N
Compound name
3-methylbut-3-enyl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

184.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 145.6
[M+Na]+ 207.13555 151.1
[M-H]- 183.13905 145.3
[M+NH4]+ 202.18015 165.6
[M+K]+ 223.10949 150.2
[M+H-H2O]+ 167.14359 140.5
[M+HCOO]- 229.14453 166.8
[M+CH3COO]- 243.16018 185.4
[M+Na-2H]- 205.12100 147.6
[M]+ 184.14578 149.0
[M]- 184.14688 149.0
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