PubChemLite - [2,5-dimethyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]phenyl]methyl-dihydroxy-(1-oxidopyridin-1-ium-3-yl)-$l^{4}-sulfane (C20H22N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CS(=O)(=O)C2=CC=CC=[N+]2[O-])C)CS(C3=C[N+](=CC=C3)[O-])(O)O

InChI

InChI=1S/C20H22N2O6S2/c1-15-11-18(14-30(27,28)20-7-3-4-9-22(20)24)16(2)10-17(15)13-29(25,26)19-6-5-8-21(23)12-19/h3-12,25-26H,13-14H2,1-2H3

InChIKey

XGLRUGPABWCOTC-UHFFFAOYSA-N

Compound name

[2,5-dimethyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]phenyl]methyl-dihydroxy-(1-oxidopyridin-1-ium-3-yl)-lambda4-sulfane

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]+	451.09920	202.3
[M+Na]+	473.08114	206.3
[M-H]-	449.08464	204.2
[M+NH4]+	468.12574	204.8
[M+K]+	489.05508	189.0
[M+H-H2O]+	433.08918	201.6
[M+HCOO]-	495.09012	205.9
[M+CH3COO]-	509.10577	202.8
[M+Na-2H]-	471.06659	209.6
[M]+	450.09137	197.9
[M]-	450.09247	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.09920

202.3

[M+Na]+

473.08114

206.3

[M-H]-

449.08464

204.2

[M+NH4]+

468.12574

204.8

[M+K]+

489.05508

189.0

[M+H-H2O]+

433.08918

201.6

[M+HCOO]-

495.09012

205.9

[M+CH3COO]-

509.10577

202.8

[M+Na-2H]-

471.06659

209.6

[M]+

450.09137

197.9

[M]-

450.09247

197.9

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

[2,5-dimethyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]phenyl]methyl-dihydroxy-(1-oxidopyridin-1-ium-3-yl)-$l^{4}-sulfane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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