CID 16205977

Propanoic acid, 2-methyl-, 1-ethyl-3-methylbutyl ester

Structural Information

Molecular Formula
C11H22O2
SMILES
CCC(CC(C)C)OC(=O)C(C)C
InChI
InChI=1S/C11H22O2/c1-6-10(7-8(2)3)13-11(12)9(4)5/h8-10H,6-7H2,1-5H3
InChIKey
OZEZRQVRKNAKRH-UHFFFAOYSA-N
Compound name
5-methylhexan-3-yl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

186.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.16927 147.1
[M+Na]+ 209.15121 151.9
[M-H]- 185.15471 147.0
[M+NH4]+ 204.19581 167.1
[M+K]+ 225.12515 152.6
[M+H-H2O]+ 169.15925 142.2
[M+HCOO]- 231.16019 166.1
[M+CH3COO]- 245.17584 188.2
[M+Na-2H]- 207.13666 146.6
[M]+ 186.16144 149.9
[M]- 186.16254 149.9
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