CID 53422207

1-(acetyloxy)ethyl heptanoate

Structural Information

Molecular Formula
C11H20O4
SMILES
CCCCCCC(=O)OC(C)OC(=O)C
InChI
InChI=1S/C11H20O4/c1-4-5-6-7-8-11(13)15-10(3)14-9(2)12/h10H,4-8H2,1-3H3
InChIKey
ZWYKFFGTLOSGRP-UHFFFAOYSA-N
Compound name
1-acetyloxyethyl heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.13615 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.14343 151.6
[M+Na]+ 239.12537 156.8
[M-H]- 215.12887 151.3
[M+NH4]+ 234.16997 170.2
[M+K]+ 255.09931 157.4
[M+H-H2O]+ 199.13341 146.1
[M+HCOO]- 261.13435 172.2
[M+CH3COO]- 275.15000 189.6
[M+Na-2H]- 237.11082 152.4
[M]+ 216.13560 157.2
[M]- 216.13670 157.2
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

No patent data available for this compound.