CID 6453505

Tetranitrophenolsulfonphthalein

Structural Information

Molecular Formula
C19H10N4O13S
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)[N+](=O)[O-])O)[N+](=O)[O-])C4=CC(=C(C(=C4)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C19H10N4O13S/c24-17-12(20(26)27)5-9(6-13(17)21(28)29)19(11-3-1-2-4-16(11)37(34,35)36-19)10-7-14(22(30)31)18(25)15(8-10)23(32)33/h1-8,24-25H
InChIKey
WFYIJZCRINGEDV-UHFFFAOYSA-N
Compound name
4-[3-(4-hydroxy-3,5-dinitrophenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

533.9965 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.00378 188.3
[M+Na]+ 556.98572 193.8
[M+NH4]+ 552.03032 197.3
[M+K]+ 572.95966 203.1
[M-H]- 532.98922 188.3
[M+Na-2H]- 554.97117 187.7
[M]+ 533.99595 191.6
[M]- 533.99705 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe