CID 131668297

2-(((6-oxo-2-propylheptyl)oxy)carbonyl)benzoic acid

Structural Information

Molecular Formula
C18H24O5
SMILES
CCCC(CCCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C18H24O5/c1-3-7-14(9-6-8-13(2)19)12-23-18(22)16-11-5-4-10-15(16)17(20)21/h4-5,10-11,14H,3,6-9,12H2,1-2H3,(H,20,21)
InChIKey
NSGSMZPMFOBAFF-UHFFFAOYSA-N
Compound name
2-(6-oxo-2-propylheptoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.16238 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16966 177.1
[M+Na]+ 343.15160 180.7
[M-H]- 319.15510 178.2
[M+NH4]+ 338.19620 190.2
[M+K]+ 359.12554 178.8
[M+H-H2O]+ 303.15964 169.9
[M+HCOO]- 365.16058 194.8
[M+CH3COO]- 379.17623 207.4
[M+Na-2H]- 341.13705 174.6
[M]+ 320.16183 181.3
[M]- 320.16293 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.