CID 75330

4-(dodecyloxy)benzoic acid

Structural Information

Molecular Formula
C19H30O3
SMILES
CCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)
InChIKey
ALQLYJHDBAKLBB-UHFFFAOYSA-N
Compound name
4-dodecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

647
Patents

306.21948 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.22676 178.7
[M+Na]+ 329.20870 182.2
[M-H]- 305.21220 179.3
[M+NH4]+ 324.25330 192.9
[M+K]+ 345.18264 178.3
[M+H-H2O]+ 289.21674 171.1
[M+HCOO]- 351.21768 198.2
[M+CH3COO]- 365.23333 205.9
[M+Na-2H]- 327.19415 179.0
[M]+ 306.21893 183.7
[M]- 306.22003 183.7
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