PubChemLite - 121461-69-6 (C14H17BF2N2O6S2)

Structural Information

Molecular Formula

SMILES

[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)S(=O)(=O)O)C)C)C)S(=O)(=O)O)C)(F)F

InChI

InChI=1S/C14H17BF2N2O6S2/c1-6-11-7(2)13(26(20,21)22)9(4)18(11)15(16,17)19-10(5)14(27(23,24)25)8(3)12(6)19/h1-5H3,(H,20,21,22)(H,23,24,25)

InChIKey

GVCNGASQPSGCIK-UHFFFAOYSA-N

Compound name

2,2-difluoro-4,6,8,10,12-pentamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-disulfonic 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]+	423.06621	187.6
[M+Na]+	445.04815	199.9
[M-H]-	421.05165	186.0
[M+NH4]+	440.09275	202.1
[M+K]+	461.02209	189.2
[M+H-H2O]+	405.05619	189.4
[M+HCOO]-	467.05713	190.6
[M+CH3COO]-	481.07278	208.1
[M+Na-2H]-	443.03360	192.3
[M]+	422.05838	191.1
[M]-	422.05948	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.06621

187.6

[M+Na]+

445.04815

199.9

[M-H]-

421.05165

186.0

[M+NH4]+

440.09275

202.1

[M+K]+

461.02209

189.2

[M+H-H2O]+

405.05619

189.4

[M+HCOO]-

467.05713

190.6

[M+CH3COO]-

481.07278

208.1

[M+Na-2H]-

443.03360

192.3

[M]+

422.05838

191.1

[M]-

422.05948

191.1

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

121461-69-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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