CID 98012

560-88-3

Structural Information

Molecular Formula
C17H22O3
SMILES
CC1(C2CCC1(C(C2)OC(=O)C3=CC=CC=C3O)C)C
InChI
InChI=1S/C17H22O3/c1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18/h4-7,11,14,18H,8-10H2,1-3H3
InChIKey
GAZVSNAEUUUDEK-UHFFFAOYSA-N
Compound name
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

673
Patents

274.1569 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.164176 165.6
[M+Na]+ 297.146118 173.7
[M-H]- 273.149624 170.9
[M+NH4]+ 292.190723 190.6
[M+K]+ 313.120058 169.9
[M+H-H2O]+ 257.154160 161.7
[M+HCOO]- 319.155101 184.0
[M+CH3COO]- 333.170751 196.5
[M+Na-2H]- 295.131566 166.9
[M]+ 274.15635142 166.7
[M]- 274.15744858 166.7
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