CID 6366000

2-methylhex-2-enyl butyrate

Structural Information

Molecular Formula
C11H20O2
SMILES
CCC/C=C(\C)/COC(=O)CCC
InChI
InChI=1S/C11H20O2/c1-4-6-8-10(3)9-13-11(12)7-5-2/h8H,4-7,9H2,1-3H3/b10-8+
InChIKey
SJKVXBSVDPKUFG-CSKARUKUSA-N
Compound name
[(E)-2-methylhex-2-enyl] butanoate
Related CIDs

2D Structure

compound 2d structure
2
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]+ 185.153606 145.8
[M+Na]+ 207.135548 151.3
[M-H]- 183.139054 145.6
[M+NH4]+ 202.180153 165.9
[M+K]+ 223.109488 150.5
[M+H-H2O]+ 167.143590 140.7
[M+HCOO]- 229.144531 167.0
[M+CH3COO]- 243.160181 184.8
[M+Na-2H]- 205.120996 147.8
[M]+ 184.14578142 149.1
[M]- 184.14687858 149.1
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.