CID 9899713

Schembl63237

Structural Information

Molecular Formula
C15H22O3
SMILES
CCCCCC(CC)OC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C15H22O3/c1-3-5-6-9-12(4-2)18-15(17)13-10-7-8-11-14(13)16/h7-8,10-12,16H,3-6,9H2,1-2H3
InChIKey
CLJDBQVBSMXSTP-UHFFFAOYSA-N
Compound name
octan-3-yl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

12219
Patents

250.15689 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 160.8
[M+Na]+ 273.146108 165.9
[M-H]- 249.149614 162.4
[M+NH4]+ 268.190713 177.4
[M+K]+ 289.120048 163.6
[M+H-H2O]+ 233.154150 154.3
[M+HCOO]- 295.155091 180.8
[M+CH3COO]- 309.170741 194.1
[M+Na-2H]- 271.131556 162.1
[M]+ 250.15634142 163.7
[M]- 250.15743858 163.7
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