CID 51458

71964-72-2

Structural Information

Molecular Formula
C20H16O2
SMILES
CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC(=C3O)O
InChI
InChI=1S/C20H16O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,21-22H,1-2H3
InChIKey
UOGIXWFTUIUULQ-UHFFFAOYSA-N
Compound name
7,12-dimethylbenzo[a]anthracene-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

288.11502 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12230 165.5
[M+Na]+ 311.10424 177.5
[M-H]- 287.10774 170.7
[M+NH4]+ 306.14884 183.8
[M+K]+ 327.07818 170.6
[M+H-H2O]+ 271.11228 158.3
[M+HCOO]- 333.11322 184.1
[M+CH3COO]- 347.12887 177.8
[M+Na-2H]- 309.08969 172.8
[M]+ 288.11447 168.2
[M]- 288.11557 168.2
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

No patent data available for this compound.