CID 79362

Octyl hydrogen phthalate

Structural Information

Molecular Formula
C16H22O4
SMILES
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)
InChIKey
PKIYFBICNICNGJ-UHFFFAOYSA-N
Compound name
2-octoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

937
Patents

278.1518 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 166.8
[M+Na]+ 301.14102 176.7
[M+NH4]+ 296.18562 172.4
[M+K]+ 317.11496 171.0
[M-H]- 277.14452 166.5
[M+Na-2H]- 299.12647 170.1
[M]+ 278.15125 167.8
[M]- 278.15235 167.8
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