CID 235240

Nsc36398

Structural Information

Molecular Formula
C15H12O7
SMILES
C1=CC(=C(C=C1C2C(C(=O)C3=CC(=C(C=C3O2)O)O)O)O)O
InChI
InChI=1S/C15H12O7/c16-8-2-1-6(3-9(8)17)15-14(21)13(20)7-4-10(18)11(19)5-12(7)22-15/h1-5,14-19,21H
InChIKey
JIVANWVLNGMSOX-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-3,6,7-trihydroxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

21
Patents

304.0583 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06558 164.4
[M+Na]+ 327.04752 173.5
[M-H]- 303.05102 167.5
[M+NH4]+ 322.09212 176.2
[M+K]+ 343.02146 170.5
[M+H-H2O]+ 287.05556 157.9
[M+HCOO]- 349.05650 178.1
[M+CH3COO]- 363.07215 196.1
[M+Na-2H]- 325.03297 167.2
[M]+ 304.05775 163.9
[M]- 304.05885 163.9
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