CID 108314

55066-54-1

Structural Information

Molecular Formula
C17H22O2
SMILES
CC1(C2CCC(C2)(C1OC(=O)C3=CC=CC=C3)C)C
InChI
InChI=1S/C17H22O2/c1-16(2)13-9-10-17(3,11-13)15(16)19-14(18)12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3
InChIKey
CFCOHOJKZGUZDZ-UHFFFAOYSA-N
Compound name
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

26
Patents

258.162 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16928 163.2
[M+Na]+ 281.15122 171.1
[M-H]- 257.15472 169.7
[M+NH4]+ 276.19582 189.4
[M+K]+ 297.12516 167.4
[M+H-H2O]+ 241.15926 158.6
[M+HCOO]- 303.16020 183.1
[M+CH3COO]- 317.17585 195.8
[M+Na-2H]- 279.13667 165.2
[M]+ 258.16145 164.3
[M]- 258.16255 164.3
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