CID 148043

Nsc626482

Structural Information

Molecular Formula
C15H12O7
SMILES
CC1=CC2=C(C(O1)O)C(=C3C(=O)C=C(C(=O)C3=C2O)OC)O
InChI
InChI=1S/C15H12O7/c1-5-3-6-9(15(20)22-5)14(19)10-7(16)4-8(21-2)13(18)11(10)12(6)17/h3-4,15,17,19-20H,1-2H3
InChIKey
KBYFQSOWBFNZAW-UHFFFAOYSA-N
Compound name
1,5,10-trihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

304.0583 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06558 162.1
[M+Na]+ 327.04752 173.2
[M-H]- 303.05102 165.8
[M+NH4]+ 322.09212 176.8
[M+K]+ 343.02146 171.2
[M+H-H2O]+ 287.05556 156.2
[M+HCOO]- 349.05650 177.2
[M+CH3COO]- 363.07215 202.7
[M+Na-2H]- 325.03297 166.2
[M]+ 304.05775 166.1
[M]- 304.05885 166.2
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