PubChemLite - Tetranitrophenolsulfonphthalein (C19H10N4O13S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	535.00378	197.1
[M+Na]+	556.98572	205.0
[M-H]-	532.98922	205.8
[M+NH4]+	552.03032	225.8
[M+K]+	572.95966	202.8
[M+H-H2O]+	516.99376	225.4
[M+HCOO]-	578.99470	238.9
[M+CH3COO]-	593.01035	215.5
[M+Na-2H]-	554.97117	246.0
[M]+	533.99595	261.0
[M]-	533.99705	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.00378

197.1

[M+Na]+

556.98572

205.0

[M-H]-

532.98922

205.8

[M+NH4]+

552.03032

225.8

[M+K]+

572.95966

202.8

[M+H-H2O]+

516.99376

225.4

[M+HCOO]-

578.99470

238.9

[M+CH3COO]-

593.01035

215.5

[M+Na-2H]-

554.97117

246.0

[M]+

533.99595

261.0

[M]-

533.99705

261.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tetranitrophenolsulfonphthalein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe