CID 62017

1-acetylcyclohexyl acetate

Structural Information

Molecular Formula
C10H16O3
SMILES
CC(=O)C1(CCCCC1)OC(=O)C
InChI
InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3
InChIKey
GIFAYASOTQVRTG-UHFFFAOYSA-N
Compound name
(1-acetylcyclohexyl) acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

50
Patents

184.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.117216 140.9
[M+Na]+ 207.099158 145.8
[M-H]- 183.102664 143.7
[M+NH4]+ 202.143763 162.3
[M+K]+ 223.073098 145.9
[M+H-H2O]+ 167.107200 136.1
[M+HCOO]- 229.108141 159.8
[M+CH3COO]- 243.123791 180.4
[M+Na-2H]- 205.084606 144.4
[M]+ 184.10939142 138.8
[M]- 184.11048858 138.8
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