CID 9838158

5-octanoylsalicylic acid

Structural Information

Molecular Formula
C15H20O4
SMILES
CCCCCCCC(=O)C1=CC(=C(C=C1)O)C(=O)O
InChI
InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)
InChIKey
IXIGWKNBFPKCCD-UHFFFAOYSA-N
Compound name
2-hydroxy-5-octanoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

5201
Patents

264.13617 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 161.7
[M+Na]+ 287.12539 167.4
[M-H]- 263.12889 162.2
[M+NH4]+ 282.16999 177.0
[M+K]+ 303.09933 164.2
[M+H-H2O]+ 247.13343 155.5
[M+HCOO]- 309.13437 180.5
[M+CH3COO]- 323.15002 194.8
[M+Na-2H]- 285.11084 161.9
[M]+ 264.13562 163.9
[M]- 264.13672 163.9
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