CID 362061

Nsc625583

Structural Information

Molecular Formula
C20H16O5
SMILES
C1=CC=C2C(=C1)C=CC=C2C(CC(=O)O)(C3=CC=CC=C3C(=O)O)O
InChI
InChI=1S/C20H16O5/c21-18(22)12-20(25,17-10-4-3-9-15(17)19(23)24)16-11-5-7-13-6-1-2-8-14(13)16/h1-11,25H,12H2,(H,21,22)(H,23,24)
InChIKey
PJMRXAQGJOMRKW-UHFFFAOYSA-N
Compound name
2-(2-carboxy-1-hydroxy-1-naphthalen-1-ylethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.09976 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10704 176.1
[M+Na]+ 359.08898 181.5
[M-H]- 335.09248 179.5
[M+NH4]+ 354.13358 187.7
[M+K]+ 375.06292 177.1
[M+H-H2O]+ 319.09702 168.7
[M+HCOO]- 381.09796 191.2
[M+CH3COO]- 395.11361 204.1
[M+Na-2H]- 357.07443 180.3
[M]+ 336.09921 175.2
[M]- 336.10031 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.