CID 100574

1,4-dihydroxy-2,3-dimethyl-9,10-anthraquinone

Structural Information

Molecular Formula
C16H12O4
SMILES
CC1=C(C(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O)C
InChI
InChI=1S/C16H12O4/c1-7-8(2)14(18)12-11(13(7)17)15(19)9-5-3-4-6-10(9)16(12)20/h3-6,17-18H,1-2H3
InChIKey
UEIREGKJDNBMLZ-UHFFFAOYSA-N
Compound name
1,4-dihydroxy-2,3-dimethylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

41
Patents

268.07355 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.080826 155.9
[M+Na]+ 291.062768 167.7
[M-H]- 267.066274 160.3
[M+NH4]+ 286.107373 174.3
[M+K]+ 307.036708 162.9
[M+H-H2O]+ 251.070810 150.2
[M+HCOO]- 313.071751 174.2
[M+CH3COO]- 327.087401 198.6
[M+Na-2H]- 289.048216 160.3
[M]+ 268.07300142 157.9
[M]- 268.07409858 157.9
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