CID 154683

155603-50-2

Structural Information

Molecular Formula
C16H22O4
SMILES
CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C16H22O4/c1-3-5-6-12(4-2)11-20-16(19)14-9-7-13(8-10-14)15(17)18/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)
InChIKey
HRUJAEJKCNCOGW-UHFFFAOYSA-N
Compound name
4-(2-ethylhexoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

569
Patents

278.1518 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 166.9
[M+Na]+ 301.141018 171.4
[M-H]- 277.144524 168.3
[M+NH4]+ 296.185623 182.0
[M+K]+ 317.114958 169.4
[M+H-H2O]+ 261.149060 160.1
[M+HCOO]- 323.150001 185.9
[M+CH3COO]- 337.165651 199.2
[M+Na-2H]- 299.126466 166.5
[M]+ 278.15125142 170.2
[M]- 278.15234858 170.2
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