PubChemLite - 1-piperazineethanamine, 4-(bis(4-fluorophenyl)methyl)-n-(2,6-dimethyl-3-nitro-4-pyridinyl)-, hydrochloride, hydrate (1:3:3) (C26H29F2N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=N1)C)[N+](=O)[O-])NCCN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

InChI

InChI=1S/C26H29F2N5O2/c1-18-17-24(25(33(34)35)19(2)30-18)29-11-12-31-13-15-32(16-14-31)26(20-3-7-22(27)8-4-20)21-5-9-23(28)10-6-21/h3-10,17,26H,11-16H2,1-2H3,(H,29,30)

InChIKey

SNFXTDVMSFIWLE-UHFFFAOYSA-N

Compound name

N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine

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]+	482.23622	217.6
[M+Na]+	504.21816	220.0
[M-H]-	480.22166	222.4
[M+NH4]+	499.26276	218.7
[M+K]+	520.19210	208.0
[M+H-H2O]+	464.22620	205.9
[M+HCOO]-	526.22714	230.3
[M+CH3COO]-	540.24279	238.1
[M+Na-2H]-	502.20361	217.4
[M]+	481.22839	210.0
[M]-	481.22949	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23622

217.6

[M+Na]+

504.21816

220.0

[M-H]-

480.22166

222.4

[M+NH4]+

499.26276

218.7

[M+K]+

520.19210

208.0

[M+H-H2O]+

464.22620

205.9

[M+HCOO]-

526.22714

230.3

[M+CH3COO]-

540.24279

238.1

[M+Na-2H]-

502.20361

217.4

[M]+

481.22839

210.0

[M]-

481.22949

210.0

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

1-piperazineethanamine, 4-(bis(4-fluorophenyl)methyl)-n-(2,6-dimethyl-3-nitro-4-pyridinyl)-, hydrochloride, hydrate (1:3:3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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