CID 131668297

1373125-92-8

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]+ 321.169656 177.1
[M+Na]+ 343.151598 180.7
[M-H]- 319.155104 178.2
[M+NH4]+ 338.196203 190.2
[M+K]+ 359.125538 178.8
[M+H-H2O]+ 303.159640 169.9
[M+HCOO]- 365.160581 194.8
[M+CH3COO]- 379.176231 207.4
[M+Na-2H]- 341.137046 174.6
[M]+ 320.16183142 181.3
[M]- 320.16292858 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.