CID 5744234

Isobutyl (e)-hex-2-enoate

Structural Information

Molecular Formula
C10H18O2
SMILES
CCC/C=C/C(=O)OCC(C)C
InChI
InChI=1S/C10H18O2/c1-4-5-6-7-10(11)12-8-9(2)3/h6-7,9H,4-5,8H2,1-3H3/b7-6+
InChIKey
OBQBHLUEVSMCJS-VOTSOKGWSA-N
Compound name
2-methylpropyl (E)-hex-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

170.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 141.1
[M+Na]+ 193.119898 147.1
[M-H]- 169.123404 141.1
[M+NH4]+ 188.164503 161.8
[M+K]+ 209.093838 146.5
[M+H-H2O]+ 153.127940 136.3
[M+HCOO]- 215.128881 162.6
[M+CH3COO]- 229.144531 181.7
[M+Na-2H]- 191.105346 143.7
[M]+ 170.13013142 144.0
[M]- 170.13122858 144.0
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