PubChemLite - Chloride ionophore ii (C28H40F6Hg2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC1=C(C(=C(C(=C1C)C)OCCCCCCCC)[Hg]OC(=O)C(F)(F)F)[Hg]OC(=O)C(F)(F)F

InChI

InChI=1S/C24H40O2.2C2HF3O2.2Hg/c1-5-7-9-11-13-15-19-25-23-17-18-24(22(4)21(23)3)26-20-16-14-12-10-8-6-2;2*3-2(4,5)1(6)7;;/h5-16,19-20H2,1-4H3;2*(H,6,7);;/q;;;2*+1/p-2

InChIKey

UMYVIFNPTFWRLT-UHFFFAOYSA-L

Compound name

[3,4-dimethyl-2,5-dioctoxy-6-[(2,2,2-trifluoroacetyl)oxymercurio]phenyl]-(2,2,2-trifluoroacetyl)oxymercury

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]+	991.22148	302.5
[M+Na]+	1013.2034	310.7
[M-H]-	989.20692	299.2
[M+NH4]+	1008.2480	313.0
[M+K]+	1029.1774	312.8
[M+H-H2O]+	973.21146	300.1
[M+HCOO]-	1035.2124	316.8
[M+CH3COO]-	1049.2281	278.4
[M+Na-2H]-	1011.1889	283.9
[M]+	990.21365	291.2
[M]-	990.21475	291.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

991.22148

302.5

[M+Na]+

1013.2034

310.7

[M-H]-

989.20692

299.2

[M+NH4]+

1008.2480

313.0

[M+K]+

1029.1774

312.8

[M+H-H2O]+

973.21146

300.1

[M+HCOO]-

1035.2124

316.8

[M+CH3COO]-

1049.2281

278.4

[M+Na-2H]-

1011.1889

283.9

[M]+

990.21365

291.2

[M]-

990.21475

291.2

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

Chloride ionophore ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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