CID 10517378

Chembl132536

Structural Information

Molecular Formula
C15H13NO5
SMILES
CC(=O)NC1=CC=CC(=C1)C2=C(C(=C(C(=O)C=C2)O)O)O
InChI
InChI=1S/C15H13NO5/c1-8(17)16-10-4-2-3-9(7-10)11-5-6-12(18)14(20)15(21)13(11)19/h2-7H,1H3,(H,16,17)(H3,18,19,20,21)
InChIKey
BGILGDFYYFGCOW-UHFFFAOYSA-N
Compound name
N-[3-(2,3,4-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

287.07938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08666 161.3
[M+Na]+ 310.06860 167.7
[M-H]- 286.07210 166.5
[M+NH4]+ 305.11320 174.1
[M+K]+ 326.04254 170.4
[M+H-H2O]+ 270.07664 155.5
[M+HCOO]- 332.07758 181.5
[M+CH3COO]- 346.09323 199.1
[M+Na-2H]- 308.05405 162.8
[M]+ 287.07883 158.5
[M]- 287.07993 158.5
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

No patent data available for this compound.