CID 111811

Ccris 4353

Structural Information

Molecular Formula
C11H22O2
SMILES
CCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C11H22O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h10H,4-9H2,1-3H3
InChIKey
AIAMDEVDYXNNEU-UHFFFAOYSA-N
Compound name
6-methylheptyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

393
Patents

186.16199 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.16927 147.4
[M+Na]+ 209.15121 152.5
[M-H]- 185.15471 147.1
[M+NH4]+ 204.19581 167.4
[M+K]+ 225.12515 152.3
[M+H-H2O]+ 169.15925 142.2
[M+HCOO]- 231.16019 168.3
[M+CH3COO]- 245.17584 186.4
[M+Na-2H]- 207.13666 149.3
[M]+ 186.16144 151.5
[M]- 186.16254 151.5
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