CID 16074110

Schembl6709228

Structural Information

Molecular Formula
C26H17ClO6
SMILES
CC1(C=CC2=C(O1)C=CC3=C2C(=O)C(=C(C3=O)C4=C(C(=O)C5=CC=CC=C5C4=O)Cl)OC)C
InChI
InChI=1S/C26H17ClO6/c1-26(2)11-10-14-16(33-26)9-8-15-17(14)24(31)25(32-3)19(22(15)29)18-20(27)23(30)13-7-5-4-6-12(13)21(18)28/h4-11H,1-3H3
InChIKey
BTGMEIJRTFFYSK-UHFFFAOYSA-N
Compound name
8-(3-chloro-1,4-dioxonaphthalen-2-yl)-9-methoxy-3,3-dimethylbenzo[f]chromene-7,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

460.07138 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.07866 205.7
[M+Na]+ 483.06060 218.5
[M-H]- 459.06410 216.5
[M+NH4]+ 478.10520 219.1
[M+K]+ 499.03454 213.9
[M+H-H2O]+ 443.06864 196.0
[M+HCOO]- 505.06958 216.2
[M+CH3COO]- 519.08523 216.2
[M+Na-2H]- 481.04605 208.1
[M]+ 460.07083 213.5
[M]- 460.07193 213.5
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