PubChemLite - [cyclohexane-1,2-diylbis[nitrilobis(methylene)]]tetrakisphosphonic acid, sodium salt (C10H26N2O12P4)

Structural Information

Molecular Formula

SMILES

C1CCC(C(C1)N(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O

InChI

InChI=1S/C10H26N2O12P4/c13-25(14,15)5-11(6-26(16,17)18)9-3-1-2-4-10(9)12(7-27(19,20)21)8-28(22,23)24/h9-10H,1-8H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)

InChIKey

ULGNICUDPHHGGF-UHFFFAOYSA-N

Compound name

[[2-[bis(phosphonomethyl)amino]cyclohexyl]-(phosphonomethyl)amino]methylphosphonic 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]+	491.05088	198.8
[M+Na]+	513.03282	198.4
[M-H]-	489.03632	207.1
[M+NH4]+	508.07742	199.4
[M+K]+	529.00676	186.7
[M+H-H2O]+	473.04086	162.8
[M+HCOO]-	535.04180	211.3
[M+CH3COO]-	549.05745	230.3
[M+Na-2H]-	511.01827	179.2
[M]+	490.04305	191.2
[M]-	490.04415	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.05088

198.8

[M+Na]+

513.03282

198.4

[M-H]-

489.03632

207.1

[M+NH4]+

508.07742

199.4

[M+K]+

529.00676

186.7

[M+H-H2O]+

473.04086

162.8

[M+HCOO]-

535.04180

211.3

[M+CH3COO]-

549.05745

230.3

[M+Na-2H]-

511.01827

179.2

[M]+

490.04305

191.2

[M]-

490.04415

191.2

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

[cyclohexane-1,2-diylbis[nitrilobis(methylene)]]tetrakisphosphonic acid, sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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