CID 57764

100311-32-8

Structural Information

Molecular Formula
C16H18O2
SMILES
C#CC(C1CCCCC1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H18O2/c1-2-15(13-9-5-3-6-10-13)18-16(17)14-11-7-4-8-12-14/h1,4,7-8,11-13,15H,3,5-6,9-10H2
InChIKey
GYYQUBPJPUOQKZ-UHFFFAOYSA-N
Compound name
1-cyclohexylprop-2-ynyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.13068 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.13796 159.6
[M+Na]+ 265.11990 165.9
[M-H]- 241.12340 162.8
[M+NH4]+ 260.16450 174.2
[M+K]+ 281.09384 160.0
[M+H-H2O]+ 225.12794 146.4
[M+HCOO]- 287.12888 172.4
[M+CH3COO]- 301.14453 198.7
[M+Na-2H]- 263.10535 160.3
[M]+ 242.13013 150.2
[M]- 242.13123 150.2
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

patents stripe