CID 361669

Nsc624887

Structural Information

Molecular Formula
C13H12O6
SMILES
C1CC(=O)C2=C(C=CC(=C2C(=O)C1)OCC(=O)O)O
InChI
InChI=1S/C13H12O6/c14-7-2-1-3-8(15)13-10(19-6-11(17)18)5-4-9(16)12(7)13/h4-5,16H,1-3,6H2,(H,17,18)
InChIKey
XHYNQOLWLMMIGT-UHFFFAOYSA-N
Compound name
2-[(1-hydroxy-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0634 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.070676 149.2
[M+Na]+ 287.052618 155.2
[M-H]- 263.056124 152.6
[M+NH4]+ 282.097223 164.6
[M+K]+ 303.026558 158.2
[M+H-H2O]+ 247.060660 145.0
[M+HCOO]- 309.061601 166.7
[M+CH3COO]- 323.077251 193.6
[M+Na-2H]- 285.038066 152.1
[M]+ 264.06285142 147.3
[M]- 264.06394858 147.3
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.