CID 3053800

2-octanoyloxybenzoic acid

Structural Information

Molecular Formula
C15H20O4
SMILES
CCCCCCCC(=O)OC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C15H20O4/c1-2-3-4-5-6-11-14(16)19-13-10-8-7-9-12(13)15(17)18/h7-10H,2-6,11H2,1H3,(H,17,18)
InChIKey
LKLYETYHDMXRAF-UHFFFAOYSA-N
Compound name
2-octanoyloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

1220
Patents

264.13617 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 162.2
[M+Na]+ 287.12539 167.5
[M-H]- 263.12889 163.8
[M+NH4]+ 282.16999 178.0
[M+K]+ 303.09933 165.2
[M+H-H2O]+ 247.13343 155.5
[M+HCOO]- 309.13437 182.6
[M+CH3COO]- 323.15002 195.3
[M+Na-2H]- 285.11084 163.6
[M]+ 264.13562 165.8
[M]- 264.13672 165.8
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