PubChemLite - 1-piperazinemethanimine, n-[(dimethylamino)sulfonyl]-4-[2-(4-fluoro-1h-indol-3-yl)-1,2-dioxoethyl]-alpha-phenyl- (C23H24FN5O4S)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)/N=C(\C1=CC=CC=C1)/N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F

InChI

InChI=1S/C23H24FN5O4S/c1-27(2)34(32,33)26-22(16-7-4-3-5-8-16)28-11-13-29(14-12-28)23(31)21(30)17-15-25-19-10-6-9-18(24)20(17)19/h3-10,15,25H,11-14H2,1-2H3/b26-22+

InChIKey

IENBEMZZGUMVCV-XTCLZLMSSA-N

Compound name

3-[2-[4-[(E)-N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole

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]+	486.16058	210.3
[M+Na]+	508.14252	214.6
[M-H]-	484.14602	216.7
[M+NH4]+	503.18712	215.9
[M+K]+	524.11646	210.2
[M+H-H2O]+	468.15056	199.7
[M+HCOO]-	530.15150	220.3
[M+CH3COO]-	544.16715	239.9
[M+Na-2H]-	506.12797	210.0
[M]+	485.15275	210.4
[M]-	485.15385	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.16058

210.3

[M+Na]+

508.14252

214.6

[M-H]-

484.14602

216.7

[M+NH4]+

503.18712

215.9

[M+K]+

524.11646

210.2

[M+H-H2O]+

468.15056

199.7

[M+HCOO]-

530.15150

220.3

[M+CH3COO]-

544.16715

239.9

[M+Na-2H]-

506.12797

210.0

[M]+

485.15275

210.4

[M]-

485.15385

210.4

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

1-piperazinemethanimine, n-[(dimethylamino)sulfonyl]-4-[2-(4-fluoro-1h-indol-3-yl)-1,2-dioxoethyl]-alpha-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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