CID 74019

1-cyclohexenyl acetate

Structural Information

Molecular Formula
C8H12O2
SMILES
CC(=O)OC1=CCCCC1
InChI
InChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h5H,2-4,6H2,1H3
InChIKey
DRJNNZMCOCQJGI-UHFFFAOYSA-N
Compound name
cyclohexen-1-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

522
Patents

140.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 128.5
[M+Na]+ 163.072938 134.3
[M-H]- 139.076444 131.7
[M+NH4]+ 158.117543 149.9
[M+K]+ 179.046878 134.1
[M+H-H2O]+ 123.080980 123.1
[M+HCOO]- 185.081921 150.2
[M+CH3COO]- 199.097571 172.3
[M+Na-2H]- 161.058386 134.1
[M]+ 140.08317142 126.7
[M]- 140.08426858 126.7
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