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
3
Annotation Hits

7
References

1082
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 162.3
[M+Na]+ 287.12539 172.4
[M+NH4]+ 282.16999 168.1
[M+K]+ 303.09933 167.0
[M-H]- 263.12889 162.1
[M+Na-2H]- 285.11084 165.9
[M]+ 264.13562 163.4
[M]- 264.13672 163.4
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