CID 67174

Diphenolic acid

Structural Information

Molecular Formula
C17H18O4
SMILES
CC(CCC(=O)O)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChI
InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)
InChIKey
VKOUCJUTMGHNOR-UHFFFAOYSA-N
Compound name
4,4-bis(4-hydroxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

15276
Patents

286.1205 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.127776 165.9
[M+Na]+ 309.109718 171.8
[M-H]- 285.113224 168.6
[M+NH4]+ 304.154323 179.3
[M+K]+ 325.083658 167.5
[M+H-H2O]+ 269.117760 159.2
[M+HCOO]- 331.118701 183.1
[M+CH3COO]- 345.134351 194.7
[M+Na-2H]- 307.095166 169.3
[M]+ 286.11995142 165.2
[M]- 286.12104858 165.2
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