CID 21572653

6-methylheptan-3-yl acetate

Structural Information

Molecular Formula
C10H20O2
SMILES
CCC(CCC(C)C)OC(=O)C
InChI
InChI=1S/C10H20O2/c1-5-10(12-9(4)11)7-6-8(2)3/h8,10H,5-7H2,1-4H3
InChIKey
JMJYVXYZYYDGSN-UHFFFAOYSA-N
Compound name
6-methylheptan-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 142.7
[M+Na]+ 195.13555 148.0
[M-H]- 171.13905 142.6
[M+NH4]+ 190.18015 163.2
[M+K]+ 211.10949 148.5
[M+H-H2O]+ 155.14359 137.8
[M+HCOO]- 217.14453 163.0
[M+CH3COO]- 231.16018 184.2
[M+Na-2H]- 193.12100 143.9
[M]+ 172.14578 145.7
[M]- 172.14688 145.7
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