CID 85495

Bromopyrogallol red

Structural Information

Molecular Formula
C19H10Br2O8S
SMILES
C1=CC=C2C(=C1)C3(C4=CC(=C(C(=C4OC5=C(C(=C(C=C53)Br)O)O)O)O)Br)OS2(=O)=O
InChI
InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H
InChIKey
QFXYYBXMARTXHI-UHFFFAOYSA-N
Compound name
2',7'-dibromo-1,1-dioxospiro[2,1lambda6-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

58
Patents

555.8463 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.85358 178.1
[M+Na]+ 578.83552 189.9
[M-H]- 554.83902 186.2
[M+NH4]+ 573.88012 192.4
[M+K]+ 594.80946 179.1
[M+H-H2O]+ 538.84356 187.7
[M+HCOO]- 600.84450 182.0
[M+CH3COO]- 614.86015 189.4
[M+Na-2H]- 576.82097 185.7
[M]+ 555.84575 217.4
[M]- 555.84685 217.4
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