CID 1714884

Ac-55649

Structural Information

Molecular Formula
C21H26O2
SMILES
CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C21H26O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23/h9-16H,2-8H2,1H3,(H,22,23)
InChIKey
HXBKPYIEQLLNBK-UHFFFAOYSA-N
Compound name
4-(4-octylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

405
Patents

310.19327 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 177.6
[M+Na]+ 333.18249 182.5
[M-H]- 309.18599 182.1
[M+NH4]+ 328.22709 191.5
[M+K]+ 349.15643 177.1
[M+H-H2O]+ 293.19053 169.4
[M+HCOO]- 355.19147 197.7
[M+CH3COO]- 369.20712 206.7
[M+Na-2H]- 331.16794 178.7
[M]+ 310.19272 179.6
[M]- 310.19382 179.6
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