CID 160887

7351-08-8

Structural Information

Molecular Formula
C19H14O5
SMILES
CC1(CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O)O
InChI
InChI=1S/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3
InChIKey
UGEKKXLEYACFTD-UHFFFAOYSA-N
Compound name
3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

196
Patents

322.08414 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09142 169.7
[M+Na]+ 345.07336 180.3
[M-H]- 321.07686 174.0
[M+NH4]+ 340.11796 188.0
[M+K]+ 361.04730 175.0
[M+H-H2O]+ 305.08140 162.8
[M+HCOO]- 367.08234 183.7
[M+CH3COO]- 381.09799 180.8
[M+Na-2H]- 343.05881 174.8
[M]+ 322.08359 169.6
[M]- 322.08469 169.6
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