CID 55223

Tucaresol

Structural Information

Molecular Formula
C15H12O5
SMILES
C1=CC(=C(C(=C1)OCC2=CC=C(C=C2)C(=O)O)C=O)O
InChI
InChI=1S/C15H12O5/c16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19/h1-8,17H,9H2,(H,18,19)
InChIKey
XEDONBRPTABQFB-UHFFFAOYSA-N
Compound name
4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

1122
Patents

272.06848 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07576 157.8
[M+Na]+ 295.05770 165.7
[M-H]- 271.06120 162.5
[M+NH4]+ 290.10230 172.5
[M+K]+ 311.03164 162.3
[M+H-H2O]+ 255.06574 150.6
[M+HCOO]- 317.06668 179.2
[M+CH3COO]- 331.08233 193.3
[M+Na-2H]- 293.04315 161.2
[M]+ 272.06793 159.9
[M]- 272.06903 159.9
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