CID 94437

Pyrogallol red

Structural Information

Molecular Formula
C19H12O8S
SMILES
C1=CC=C2C(=C1)C3(C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O)OS2(=O)=O
InChI
InChI=1S/C19H12O8S/c20-12-7-5-10-17(15(12)22)26-18-11(6-8-13(21)16(18)23)19(10)9-3-1-2-4-14(9)28(24,25)27-19/h1-8,20-23H
InChIKey
KUQNCHZOCSYKOR-UHFFFAOYSA-N
Compound name
1,1-dioxospiro[2,1lambda6-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

67
References

774
Patents

400.0253 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.03258 181.5
[M+Na]+ 423.01452 194.2
[M-H]- 399.01802 187.8
[M+NH4]+ 418.05912 197.3
[M+K]+ 438.98846 191.7
[M+H-H2O]+ 383.02256 176.7
[M+HCOO]- 445.02350 190.1
[M+CH3COO]- 459.03915 192.5
[M+Na-2H]- 420.99997 189.8
[M]+ 400.02475 188.7
[M]- 400.02585 188.7
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