PubChemLite - Txpts (C24H27O9PS3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1P(C2=CC(=C(C=C2C)C)S(=O)(=O)O)C3=CC(=C(C=C3C)C)S(=O)(=O)O)S(=O)(=O)O)C

InChI

InChI=1S/C24H27O9PS3/c1-13-7-16(4)22(35(25,26)27)10-19(13)34(20-11-23(36(28,29)30)17(5)8-14(20)2)21-12-24(37(31,32)33)18(6)9-15(21)3/h7-12H,1-6H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)

InChIKey

KPTZKCPDIQTVQG-UHFFFAOYSA-N

Compound name

5-bis(2,4-dimethyl-5-sulfophenyl)phosphanyl-2,4-dimethylbenzenesulfonic acid

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]+	587.06278	226.5
[M+Na]+	609.04472	235.0
[M+NH4]+	604.08932	227.9
[M+K]+	625.01866	229.2
[M-H]-	585.04822	225.9
[M+Na-2H]-	607.03017	229.5
[M]+	586.05495	228.7
[M]-	586.05605	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.06278

226.5

[M+Na]+

609.04472

235.0

[M+NH4]+

604.08932

227.9

[M+K]+

625.01866

229.2

[M-H]-

585.04822

225.9

[M+Na-2H]-

607.03017

229.5

[M]+

586.05495

228.7

[M]-

586.05605

228.7

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

Txpts

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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