CID 17765246

1,4-diketo-2-naphthoate

Structural Information

Molecular Formula
C11H6O4
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)C(=O)O
InChI
InChI=1S/C11H6O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5H,(H,14,15)
InChIKey
UZSCBEJDBQICON-UHFFFAOYSA-N
Compound name
1,4-dioxonaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

91
Patents

202.02661 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.03389 136.2
[M+Na]+ 225.01583 145.9
[M-H]- 201.01933 140.2
[M+NH4]+ 220.06043 155.9
[M+K]+ 240.98977 143.1
[M+H-H2O]+ 185.02387 130.9
[M+HCOO]- 247.02481 157.5
[M+CH3COO]- 261.04046 182.7
[M+Na-2H]- 223.00128 142.2
[M]+ 202.02606 136.6
[M]- 202.02716 136.6
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