CID 161413

Lunularic acid

Structural Information

Molecular Formula
C15H14O4
SMILES
C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O
InChI
InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)
InChIKey
GFSQDOUEUWXRSL-UHFFFAOYSA-N
Compound name
2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

77
Patents

258.0892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09648 156.7
[M+Na]+ 281.07842 164.0
[M-H]- 257.08192 160.0
[M+NH4]+ 276.12302 171.5
[M+K]+ 297.05236 159.7
[M+H-H2O]+ 241.08646 150.0
[M+HCOO]- 303.08740 176.2
[M+CH3COO]- 317.10305 189.5
[M+Na-2H]- 279.06387 159.5
[M]+ 258.08865 156.2
[M]- 258.08975 156.2
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