CID 57090934

2-pentyl 2-methylpentanoate

Structural Information

Molecular Formula
C11H22O2
SMILES
CCCC(C)C(=O)OC(C)CCC
InChI
InChI=1S/C11H22O2/c1-5-7-9(3)11(12)13-10(4)8-6-2/h9-10H,5-8H2,1-4H3
InChIKey
CFWDCGXDJBSHMZ-UHFFFAOYSA-N
Compound name
pentan-2-yl 2-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

43
Patents

186.16199 Da
Monoisotopic Mass

3.7
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

No literature data available for this compound.

Patent stripe

patents stripe