CID 379538

Chlorotetrangulol

Structural Information

Molecular Formula
C19H11ClO4
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CCl)O
InChI
InChI=1S/C19H11ClO4/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,21-22H,8H2
InChIKey
QCKRRTWPKGTEKP-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1,8-dihydroxybenzo[a]anthracene-7,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.03458 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.04186 172.0
[M+Na]+ 361.02380 184.3
[M-H]- 337.02730 176.7
[M+NH4]+ 356.06840 188.9
[M+K]+ 376.99774 177.0
[M+H-H2O]+ 321.03184 165.9
[M+HCOO]- 383.03278 184.3
[M+CH3COO]- 397.04843 183.5
[M+Na-2H]- 359.00925 177.2
[M]+ 338.03403 176.0
[M]- 338.03513 176.0
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.