CID 348251

Nsc407467

Structural Information

Molecular Formula
C16H12O4
SMILES
C1=CC=C(C=C1)C2C(O2)C(=O)C3=CC(=O)C(=CC=C3)O
InChI
InChI=1S/C16H12O4/c17-12-8-4-7-11(9-13(12)18)14(19)16-15(20-16)10-5-2-1-3-6-10/h1-9,15-16H,(H,17,18)
InChIKey
QAJSRDKAFBWTHN-UHFFFAOYSA-N
Compound name
2-hydroxy-6-(3-phenyloxirane-2-carbonyl)cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.07355 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 148.8
[M+Na]+ 291.06277 156.5
[M-H]- 267.06627 159.9
[M+NH4]+ 286.10737 157.9
[M+K]+ 307.03671 159.1
[M+H-H2O]+ 251.07081 143.0
[M+HCOO]- 313.07175 170.1
[M+CH3COO]- 327.08740 198.8
[M+Na-2H]- 289.04822 153.6
[M]+ 268.07300 150.2
[M]- 268.07410 150.2
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.