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]+ 265.07068 149.2
[M+Na]+ 287.05262 155.2
[M-H]- 263.05612 152.6
[M+NH4]+ 282.09722 164.6
[M+K]+ 303.02656 158.2
[M+H-H2O]+ 247.06066 145.0
[M+HCOO]- 309.06160 166.7
[M+CH3COO]- 323.07725 193.6
[M+Na-2H]- 285.03807 152.1
[M]+ 264.06285 147.3
[M]- 264.06395 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.