CID 5747511

1h-benzo(a)fluorene-1,4,11-trione, 6,7-dihydroxy-3-methyl-, sodium salt

Structural Information

Molecular Formula
C18H10O5
SMILES
CC1=CC(=O)C2=C3C(=C(C=C2C1=O)O)C4=C(C3=O)C=CC=C4O
InChI
InChI=1S/C18H10O5/c1-7-5-11(20)14-9(17(7)22)6-12(21)15-13-8(18(23)16(14)15)3-2-4-10(13)19/h2-6,19,21H,1H3
InChIKey
ISHOMJGAOPXCEF-UHFFFAOYSA-N
Compound name
6,7-dihydroxy-3-methylbenzo[a]fluorene-1,4,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

66
Patents

306.05283 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06011 163.6
[M+Na]+ 329.04205 179.1
[M-H]- 305.04555 170.5
[M+NH4]+ 324.08665 183.3
[M+K]+ 345.01599 173.2
[M+H-H2O]+ 289.05009 158.1
[M+HCOO]- 351.05103 186.0
[M+CH3COO]- 365.06668 177.9
[M+Na-2H]- 327.02750 169.2
[M]+ 306.05228 171.1
[M]- 306.05338 171.1
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