CID 569650

2-cyclohexenyl benzoate

Structural Information

Molecular Formula
C13H14O2
SMILES
C1CC=CC(C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-5,7-9,12H,2,6,10H2
InChIKey
APZIYLKXAJJSIZ-UHFFFAOYSA-N
Compound name
cyclohex-2-en-1-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

202.09938 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.106656 144.2
[M+Na]+ 225.088598 149.2
[M-H]- 201.092104 150.1
[M+NH4]+ 220.133203 162.6
[M+K]+ 241.062538 146.9
[M+H-H2O]+ 185.096640 137.0
[M+HCOO]- 247.097581 165.7
[M+CH3COO]- 261.113231 183.1
[M+Na-2H]- 223.074046 149.6
[M]+ 202.09883142 141.5
[M]- 202.09992858 141.5
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