CID 478341

Chembl302862

Structural Information

Molecular Formula
C21H22Br2O2
SMILES
CC1(CC2(CC(C3=CC(=C(C=C32)O)Br)(C)C)C4=CC(=C(C=C41)Br)O)C
InChI
InChI=1S/C21H22Br2O2/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,24-25H,9-10H2,1-4H3
InChIKey
CIJFECHCVAAGIQ-UHFFFAOYSA-N
Compound name
6,6'-dibromo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

463.99866 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.00594 188.9
[M+Na]+ 486.98788 202.0
[M-H]- 462.99138 197.8
[M+NH4]+ 482.03248 211.7
[M+K]+ 502.96182 186.0
[M+H-H2O]+ 446.99592 199.1
[M+HCOO]- 508.99686 199.9
[M+CH3COO]- 523.01251 201.2
[M+Na-2H]- 484.97333 190.9
[M]+ 463.99811 224.1
[M]- 463.99921 224.1
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