CID 71587815

4-methylpentyl isovalerate

Structural Information

Molecular Formula
C11H22O2
SMILES
CC(C)CCCOC(=O)CC(C)C
InChI
InChI=1S/C11H22O2/c1-9(2)6-5-7-13-11(12)8-10(3)4/h9-10H,5-8H2,1-4H3
InChIKey
UBSHDOVFGRHFJF-UHFFFAOYSA-N
Compound name
4-methylpentyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

92
Patents

186.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.169266 147.4
[M+Na]+ 209.151208 152.4
[M-H]- 185.154714 147.2
[M+NH4]+ 204.195813 167.4
[M+K]+ 225.125148 152.6
[M+H-H2O]+ 169.159250 142.3
[M+HCOO]- 231.160191 167.4
[M+CH3COO]- 245.175841 187.2
[M+Na-2H]- 207.136656 148.1
[M]+ 186.16144142 150.8
[M]- 186.16253858 150.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe