CID 11621655

Jenner's stain

Structural Information

Molecular Formula
C21H10Br4O5
SMILES
COC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br
InChI
InChI=1S/C21H10Br4O5/c1-29-21(28)9-5-3-2-4-8(9)14-10-6-12(22)17(26)15(24)19(10)30-20-11(14)7-13(23)18(27)16(20)25/h2-7,26H,1H3
InChIKey
PERNLYKSCSKKTN-UHFFFAOYSA-N
Compound name
methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

657.7262 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.73348 173.8
[M+Na]+ 680.71542 177.8
[M-H]- 656.71892 178.7
[M+NH4]+ 675.76002 180.4
[M+K]+ 696.68936 168.3
[M+H-H2O]+ 640.72346 190.7
[M+HCOO]- 702.72440 176.9
[M+CH3COO]- 716.74005 179.4
[M+Na-2H]- 678.70087 174.1
[M]+ 657.72565 213.3
[M]- 657.72675 213.3
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