CID 97987

1-methylheptyl acetate

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCCCCC(C)OC(=O)C
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3
InChIKey
SJFUDWKNZGXSLV-UHFFFAOYSA-N
Compound name
octan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

622
Patents

172.14633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 142.7
[M+Na]+ 195.13555 148.2
[M-H]- 171.13905 142.5
[M+NH4]+ 190.18015 163.3
[M+K]+ 211.10949 148.3
[M+H-H2O]+ 155.14359 137.7
[M+HCOO]- 217.14453 164.0
[M+CH3COO]- 231.16018 183.4
[M+Na-2H]- 193.12100 145.2
[M]+ 172.14578 146.4
[M]- 172.14688 146.4
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