CID 57762

4-(carboxymethoxy)-3,5-dipropylbenzoic acid

Structural Information

Molecular Formula
C15H20O5
SMILES
CCCC1=CC(=CC(=C1OCC(=O)O)CCC)C(=O)O
InChI
InChI=1S/C15H20O5/c1-3-5-10-7-12(15(18)19)8-11(6-4-2)14(10)20-9-13(16)17/h7-8H,3-6,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
RJDFLXSAVMILLO-UHFFFAOYSA-N
Compound name
4-(carboxymethoxy)-3,5-dipropylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13107 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13835 163.6
[M+Na]+ 303.12029 170.0
[M-H]- 279.12379 164.4
[M+NH4]+ 298.16489 178.4
[M+K]+ 319.09423 167.6
[M+H-H2O]+ 263.12833 157.3
[M+HCOO]- 325.12927 182.5
[M+CH3COO]- 339.14492 198.2
[M+Na-2H]- 301.10574 163.2
[M]+ 280.13052 167.6
[M]- 280.13162 167.6
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.