CID 90537

4',5'-dinitrofluorescein

Structural Information

Molecular Formula
C20H10N2O9
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)[N+](=O)[O-])OC5=C3C=CC(=C5[N+](=O)[O-])O
InChI
InChI=1S/C20H10N2O9/c23-13-7-5-11-17(15(13)21(26)27)30-18-12(6-8-14(24)16(18)22(28)29)20(11)10-4-2-1-3-9(10)19(25)31-20/h1-8,23-24H
InChIKey
RYCIBGACBRAXBM-UHFFFAOYSA-N
Compound name
3',6'-dihydroxy-4',5'-dinitrospiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

175
Patents

422.03864 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.04592 189.0
[M+Na]+ 445.02786 194.4
[M-H]- 421.03136 196.5
[M+NH4]+ 440.07246 198.8
[M+K]+ 461.00180 185.0
[M+H-H2O]+ 405.03590 189.5
[M+HCOO]- 467.03684 204.0
[M+CH3COO]- 481.05249 212.5
[M+Na-2H]- 443.01331 200.6
[M]+ 422.03809 188.9
[M]- 422.03919 188.9
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