CID 15958368

Chembl209614

Structural Information

Molecular Formula
C16H12O5
SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)CC(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H12O5/c17-11(9-15(19)16(20)21)8-14(18)13-7-3-5-10-4-1-2-6-12(10)13/h1-7H,8-9H2,(H,20,21)
InChIKey
NEXQHAUMDHNKST-UHFFFAOYSA-N
Compound name
6-naphthalen-1-yl-2,4,6-trioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.06848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 160.7
[M+Na]+ 307.05770 166.5
[M-H]- 283.06120 163.5
[M+NH4]+ 302.10230 175.9
[M+K]+ 323.03164 164.0
[M+H-H2O]+ 267.06574 154.1
[M+HCOO]- 329.06668 179.1
[M+CH3COO]- 343.08233 199.1
[M+Na-2H]- 305.04315 162.8
[M]+ 284.06793 162.3
[M]- 284.06903 162.3
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.